N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide

C24H29ClN2O — CID 66706892

IUPACN-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C24H29ClN2O/c25-22-12-11-19-13-15-26-16-14-21(19)23(22)27(17-18-7-3-1-4-8-18)24(28)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,20,26H,2,5-6,9-10,13-17H2
InChIKeyGIZVCTVHOMQYAQ-UHFFFAOYSA-N
MW396.96 g/mol
LogP5.14
Rot. Bonds4

About N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide

N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide (PubChem CID 66706892) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide
PubChem CID66706892
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC NameN-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide
SMILESO=C(C1CCCCC1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C24H29ClN2O/c25-22-12-11-19-13-15-26-16-14-21(19)23(22)27(17-18-7-3-1-4-8-18)24(28)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,20,26H,2,5-6,9-10,13-17H2
InChIKeyGIZVCTVHOMQYAQ-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide?
The IUPAC name of N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide (CID 66706892) is N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide?
The canonical SMILES for N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide is O=C(C1CCCCC1)N(Cc1ccccc1)c1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide?
The InChIKey is GIZVCTVHOMQYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c25-22-12-11-19-13-15-26-16-14-21(19)23(22)27(17-18-7-3-1-4-8-18)24(28)20-9-5-2-6-10-20/h1,3-4,7-8,11-12,20,26H,2,5-6,9-10,13-17H2.
What are the key properties of N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide?
N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide has a molecular weight of 396.96 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)cyclohexanecarboxamide is sourced from PubChem (CID 66706892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).