[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C19H20Cl2N2O — CID 10498917

IUPAC[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O/c1-22(2)15-7-8-16(17(21)12-15)19(24)23-10-4-3-5-13-11-14(20)6-9-18(13)23/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyKGLIYGXMEABRLV-UHFFFAOYSA-N
MW363.29 g/mol
LogP5.04
Rot. Bonds2

About [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10498917) has the molecular formula C19H20Cl2N2O and a molecular weight of 363.29 g/mol. Its IUPAC name is [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10498917
Molecular FormulaC19H20Cl2N2O
Molecular Weight363.29 g/mol
Exact Mass362.10
IUPAC Name[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O/c1-22(2)15-7-8-16(17(21)12-15)19(24)23-10-4-3-5-13-11-14(20)6-9-18(13)23/h6-9,11-12H,3-5,10H2,1-2H3
InChIKeyKGLIYGXMEABRLV-UHFFFAOYSA-N
XLogP5.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]methanone
CID 90350176
N-[3-chloro-4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 70063154
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 126837848
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 86929717
[13-chloro-7-[(E)-prop-1-enyl]-2,7-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]-(2-fluorophenyl)methanone
CID 143074170
1-(2,4-dichlorobenzoyl)-N,N-diethyl-2,3-dihydroindole-5-sulfonamide
CID 46636171
1-(2,4-dichlorobenzoyl)pyrrolidin-2-one
CID 15614171
(4-chloro-2-iodophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874081
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 39137440

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10498917) is [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CN(C)c1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is KGLIYGXMEABRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O/c1-22(2)15-7-8-16(17(21)12-15)19(24)23-10-4-3-5-13-11-14(20)6-9-18(13)23/h6-9,11-12H,3-5,10H2,1-2H3.
What are the key properties of [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 363.29 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10498917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).