3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

C25H38N4O2 — CID 123461199

IUPAC3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1cc2c(cc1C(=O)NCCN1CCOCC1)=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C25H38N4O2/c1-19-15-22-4-3-20(2)29(17-21-5-7-26-8-6-21)18-23(22)16-24(19)25(30)27-9-10-28-11-13-31-14-12-28/h4,15-16,18,20-21,26H,3,5-14,17H2,1-2H3,(H,27,30)
InChIKeyUQXPDBSCPQAZBE-UHFFFAOYSA-N
MW426.61 g/mol
LogP0.67
Rot. Bonds6

About 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide

3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (PubChem CID 123461199) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.

Molecular Properties

Compound Name3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
PubChem CID123461199
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide
SMILESCc1cc2c(cc1C(=O)NCCN1CCOCC1)=CN(CC1CCNCC1)C(C)CC=2
InChIInChI=1S/C25H38N4O2/c1-19-15-22-4-3-20(2)29(17-21-5-7-26-8-6-21)18-23(22)16-24(19)25(30)27-9-10-28-11-13-31-14-12-28/h4,15-16,18,20-21,26H,3,5-14,17H2,1-2H3,(H,27,30)
InChIKeyUQXPDBSCPQAZBE-UHFFFAOYSA-N
XLogP0.67
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The IUPAC name of 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide (CID 123461199) is 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide.
What is the SMILES notation for 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The canonical SMILES for 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is Cc1cc2c(cc1C(=O)NCCN1CCOCC1)=CN(CC1CCNCC1)C(C)CC=2.
What is the InChIKey of 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
The InChIKey is UQXPDBSCPQAZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c1-19-15-22-4-3-20(2)29(17-21-5-7-26-8-6-21)18-23(22)16-24(19)25(30)27-9-10-28-11-13-31-14-12-28/h4,15-16,18,20-21,26H,3,5-14,17H2,1-2H3,(H,27,30).
What are the key properties of 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide?
3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide has a molecular weight of 426.61 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-N-(2-morpholin-4-ylethyl)-2-(piperidin-4-ylmethyl)-3,4-dihydro-2-benzazepine-8-carboxamide is sourced from PubChem (CID 123461199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).