2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride

C18H23Cl2N3O — CID 119889126

IUPAC2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
SMILESCN1CCCN(C(=O)Cc2ccc(N)cc2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-14-7-9-15(19)10-8-14;;/h2-3,5-10H,4,11-13,19H2,1H3;2*1H
InChIKeyTVZNFVOXUYLGRH-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.53
Rot. Bonds2

About 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride

2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride (PubChem CID 119889126) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
PubChem CID119889126
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
SMILESCN1CCCN(C(=O)Cc2ccc(N)cc2)c2ccccc21.Cl.Cl
InChIInChI=1S/C18H21N3O.2ClH/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-14-7-9-15(19)10-8-14;;/h2-3,5-10H,4,11-13,19H2,1H3;2*1H
InChIKeyTVZNFVOXUYLGRH-UHFFFAOYSA-N
XLogP3.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)ethanone;dihydrochloride
CID 119883791
1-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-(4-sulfanylphenyl)ethanone
CID 107030058
1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
CID 136526912
2-bromo-1-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 63778569
1-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxamide
CID 91911956
cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119889173
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 669074
2-[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-2-oxoethoxy]acetic acid
CID 63778022
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride (CID 119889126) is 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride is CN1CCCN(C(=O)Cc2ccc(N)cc2)c2ccccc21.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride?
The InChIKey is TVZNFVOXUYLGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c1-20-11-4-12-21(17-6-3-2-5-16(17)20)18(22)13-14-7-9-15(19)10-8-14;;/h2-3,5-10H,4,11-13,19H2,1H3;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride?
2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119889126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).