7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C18H22ClN3O — CID 66707518

IUPAC7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCCOc1ccncc1N(C)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C18H22ClN3O/c1-3-23-17-8-11-21-12-16(17)22(2)18-14-7-10-20-9-6-13(14)4-5-15(18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3
InChIKeyGSKOGUSEOSNPNB-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.59
Rot. Bonds4

About 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 66707518) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID66707518
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCCOc1ccncc1N(C)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C18H22ClN3O/c1-3-23-17-8-11-21-12-16(17)22(2)18-14-7-10-20-9-6-13(14)4-5-15(18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3
InChIKeyGSKOGUSEOSNPNB-UHFFFAOYSA-N
XLogP3.59
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 66707518) is 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CCOc1ccncc1N(C)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is GSKOGUSEOSNPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-3-23-17-8-11-21-12-16(17)22(2)18-14-7-10-20-9-6-13(14)4-5-15(18)19/h4-5,8,11-12,20H,3,6-7,9-10H2,1-2H3.
What are the key properties of 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 331.85 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-ethoxy-3-pyridinyl)-N-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 66707518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).