3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide

C74H83ClN8O2S — CID 158973219

IUPAC3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
SMILESCc1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1.Cc1ccc(CNCCCN2c3ccccc3CCc3ccc(NS(C)(=O)=O)cc32)cc1.c1cncc(CNCCCN2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C26H31N3O2S.C25H27ClN2.C23H25N3/c1-20-8-10-21(11-9-20)19-27-16-5-17-29-25-7-4-3-6-22(25)12-13-23-14-15-24(18-26(23)29)28-32(2,30)31;1-19-7-9-20(10-8-19)18-27-15-4-16-28-24-6-3-2-5-21(24)11-12-22-13-14-23(26)17-25(22)28;1-3-10-22-20(8-1)12-13-21-9-2-4-11-23(21)26(22)16-6-15-25-18-19-7-5-14-24-17-19/h3-4,6-11,14-15,18,27-28H,5,12-13,16-17,19H2,1-2H3;2-3,5-10,13-14,17,27H,4,11-12,15-16,18H2,1H3;1-5,7-11,14,17,25H,6,12-13,15-16,18H2
InChIKeyJOBODGUALTYJHE-UHFFFAOYSA-N
MW1184.05 g/mol
LogP15.35
Rot. Bonds20

About 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide (PubChem CID 158973219) has the molecular formula C74H83ClN8O2S and a molecular weight of 1184.05 g/mol. Its IUPAC name is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
PubChem CID158973219
Molecular FormulaC74H83ClN8O2S
Molecular Weight1184.05 g/mol
Exact Mass1182.60
IUPAC Name3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide
SMILESCc1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1.Cc1ccc(CNCCCN2c3ccccc3CCc3ccc(NS(C)(=O)=O)cc32)cc1.c1cncc(CNCCCN2c3ccccc3CCc3ccccc32)c1
InChIInChI=1S/C26H31N3O2S.C25H27ClN2.C23H25N3/c1-20-8-10-21(11-9-20)19-27-16-5-17-29-25-7-4-3-6-22(25)12-13-23-14-15-24(18-26(23)29)28-32(2,30)31;1-19-7-9-20(10-8-19)18-27-15-4-16-28-24-6-3-2-5-21(24)11-12-22-13-14-23(26)17-25(22)28;1-3-10-22-20(8-1)12-13-21-9-2-4-11-23(21)26(22)16-6-15-25-18-19-7-5-14-24-17-19/h3-4,6-11,14-15,18,27-28H,5,12-13,16-17,19H2,1-2H3;2-3,5-10,13-14,17,27H,4,11-12,15-16,18H2,1H3;1-5,7-11,14,17,25H,6,12-13,15-16,18H2
InChIKeyJOBODGUALTYJHE-UHFFFAOYSA-N
XLogP15.35
TPSA104.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.05
LogP ≤ 515.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide?
The IUPAC name of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide (CID 158973219) is 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide.
What is the SMILES notation for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide?
The canonical SMILES for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide is Cc1ccc(CNCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1.Cc1ccc(CNCCCN2c3ccccc3CCc3ccc(NS(C)(=O)=O)cc32)cc1.c1cncc(CNCCCN2c3ccccc3CCc3ccccc32)c1.
What is the InChIKey of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide?
The InChIKey is JOBODGUALTYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C25H27ClN2.C23H25N3/c1-20-8-10-21(11-9-20)19-27-16-5-17-29-25-7-4-3-6-22(25)12-13-23-14-15-24(18-26(23)29)28-32(2,30)31;1-19-7-9-20(10-8-19)18-27-15-4-16-28-24-6-3-2-5-21(24)11-12-22-13-14-23(26)17-25(22)28;1-3-10-22-20(8-1)12-13-21-9-2-4-11-23(21)26(22)16-6-15-25-18-19-7-5-14-24-17-19/h3-4,6-11,14-15,18,27-28H,5,12-13,16-17,19H2,1-2H3;2-3,5-10,13-14,17,27H,4,11-12,15-16,18H2,1H3;1-5,7-11,14,17,25H,6,12-13,15-16,18H2.
What are the key properties of 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide?
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide has a molecular weight of 1184.05 g/mol, XLogP of 15.35, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[(4-methylphenyl)methyl]propan-1-amine;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(pyridin-3-ylmethyl)propan-1-amine;N-[11-[3-[(4-methylphenyl)methylamino]propyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]methanesulfonamide is sourced from PubChem (CID 158973219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).