[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C21H25ClN2O — CID 11792631

IUPAC[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H25ClN2O/c1-3-23(4-2)17-12-13-18(19(22)15-17)21(25)24-14-8-7-10-16-9-5-6-11-20(16)24/h5-6,9,11-13,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyCYLAHTXCAKAEOF-UHFFFAOYSA-N
MW356.90 g/mol
LogP5.17
Rot. Bonds4

About [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 11792631) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID11792631
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCCN(CC)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H25ClN2O/c1-3-23(4-2)17-12-13-18(19(22)15-17)21(25)24-14-8-7-10-16-9-5-6-11-20(16)24/h5-6,9,11-13,15H,3-4,7-8,10,14H2,1-2H3
InChIKeyCYLAHTXCAKAEOF-UHFFFAOYSA-N
XLogP5.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Opc 51803
CID 3038506
2-Chloro-N-methyl-N-phenylbenzamide
CID 587357
Benzazepinelidene acetamide derivative, 1d
CID 44520849
Benzazepinelidene acetamide derivative, 1f
CID 44520851
1-(3-Chlorophenyl)-4-(4-methylbenzoyl)piperazine
CID 749123
4-(3-Chlorophenyl)piperazinyl 3-methylphenyl ketone
CID 4006554
2-chloro-N-ethyl-N-phenylbenzamide
CID 722355
N-[3-chloro-4-(9-oxo-8,11-dihydro-7H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 44433363
N-[3-chloro-4-(9-oxo-6a,11-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
CID 44433367
1-{4-[4-(3-Chlorobenzoyl)piperazin-1-Yl]phenyl}ethanone
CID 8866783
Benzazepine derivative, 14
CID 19607928
Benzazepine derivative, 17
CID 44520887

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 11792631) is [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CCN(CC)c1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is CYLAHTXCAKAEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-3-23(4-2)17-12-13-18(19(22)15-17)21(25)24-14-8-7-10-16-9-5-6-11-20(16)24/h5-6,9,11-13,15H,3-4,7-8,10,14H2,1-2H3.
What are the key properties of [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 356.90 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(diethylamino)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 11792631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).