N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine

C24H24ClN3O — CID 76584756

IUPACN-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine
SMILESON=C(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-11-10-18-12-14-26-15-13-21(18)24(22)27-16-17-6-8-20(9-7-17)23(28-29)19-4-2-1-3-5-19/h1-11,26-27,29H,12-16H2
InChIKeyVVUWEADPKSYAIN-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.87
Rot. Bonds5

About N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine

N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine (PubChem CID 76584756) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine
PubChem CID76584756
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC NameN-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine
SMILESON=C(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C24H24ClN3O/c25-22-11-10-18-12-14-26-15-13-21(18)24(22)27-16-17-6-8-20(9-7-17)23(28-29)19-4-2-1-3-5-19/h1-11,26-27,29H,12-16H2
InChIKeyVVUWEADPKSYAIN-UHFFFAOYSA-N
XLogP4.87
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[(2,4-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656019
7-chloro-N-[(2,5-difluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656022
7-chloro-N-[(2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656120
7-chloro-9-fluoro-N-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656212
7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656334
7-chloro-N-(2,2-difluoro-2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656411
1-[7-chloro-6-[[4-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 57656436
1-[7-chloro-6-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 57656443
7-chloro-N-[[4-(4,4,4-trifluorobutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495437
7-chloro-N-[[4-(4,4,4-trifluoro-3-methylbutyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495483
1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 58495526
7-chloro-N-[[4-[(3S)-4,4,4-trifluoro-3-methylbutyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495698

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine?
The IUPAC name of N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine (CID 76584756) is N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine.
What is the SMILES notation for N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine?
The canonical SMILES for N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine is ON=C(c1ccccc1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine?
The InChIKey is VVUWEADPKSYAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c25-22-11-10-18-12-14-26-15-13-21(18)24(22)27-16-17-6-8-20(9-7-17)23(28-29)19-4-2-1-3-5-19/h1-11,26-27,29H,12-16H2.
What are the key properties of N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine?
N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine has a molecular weight of 405.93 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-phenylmethylidene]hydroxylamine is sourced from PubChem (CID 76584756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).