(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C21H26N4O3 — CID 59829111

IUPAC(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)N(C)C)[C@H](C)C2
InChIInChI=1S/C21H26N4O3/c1-13-10-15-11-18(27-4)19(28-5)12-17(15)20(14-6-8-16(22)9-7-14)23-25(13)21(26)24(2)3/h6-9,11-13H,10,22H2,1-5H3/t13-/m1/s1
InChIKeyBDEBOMHGJWQUHY-CYBMUJFWSA-N
MW382.46 g/mol
LogP2.97
Rot. Bonds3

About (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 59829111) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID59829111
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)N(C)C)[C@H](C)C2
InChIInChI=1S/C21H26N4O3/c1-13-10-15-11-18(27-4)19(28-5)12-17(15)20(14-6-8-16(22)9-7-14)23-25(13)21(26)24(2)3/h6-9,11-13H,10,22H2,1-5H3/t13-/m1/s1
InChIKeyBDEBOMHGJWQUHY-CYBMUJFWSA-N
XLogP2.97
TPSA80.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4R)-1-(4-aminophenyl)-N,7,8-trimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829088
1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829109
7,8-dimethoxy-4-methyl-1-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123809260
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 69275219
(4S)-7,8-dimethoxy-4-methyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxylic acid
CID 126685914
1-[(8S)-5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
CID 15759977
ethyl 1-(4-aminophenyl)-7,8-dichloro-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxylate
CID 18975192
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 59829111) is (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)N(C)C)[C@H](C)C2.
What is the InChIKey of (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is BDEBOMHGJWQUHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-10-15-11-18(27-4)19(28-5)12-17(15)20(14-6-8-16(22)9-7-14)23-25(13)21(26)24(2)3/h6-9,11-13H,10,22H2,1-5H3/t13-/m1/s1.
What are the key properties of (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-aminophenyl)-7,8-dimethoxy-N,N,4-trimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 59829111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).