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

C22H26N4O3 — CID 59829109

IUPAC1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)NC1CC1)C(C)C2
InChIInChI=1S/C22H26N4O3/c1-13-10-15-11-19(28-2)20(29-3)12-18(15)21(14-4-6-16(23)7-5-14)25-26(13)22(27)24-17-8-9-17/h4-7,11-13,17H,8-10,23H2,1-3H3,(H,24,27)
InChIKeyWTTURSYOUVVXHU-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.16
Rot. Bonds4

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

1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 59829109) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID59829109
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCOc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)NC1CC1)C(C)C2
InChIInChI=1S/C22H26N4O3/c1-13-10-15-11-19(28-2)20(29-3)12-18(15)21(14-4-6-16(23)7-5-14)25-26(13)22(27)24-17-8-9-17/h4-7,11-13,17H,8-10,23H2,1-3H3,(H,24,27)
InChIKeyWTTURSYOUVVXHU-UHFFFAOYSA-N
XLogP3.16
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 59829109) is 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN(C(=O)NC1CC1)C(C)C2.
What is the InChIKey of 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is WTTURSYOUVVXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13-10-15-11-19(28-2)20(29-3)12-18(15)21(14-4-6-16(23)7-5-14)25-26(13)22(27)24-17-8-9-17/h4-7,11-13,17H,8-10,23H2,1-3H3,(H,24,27).
What are the key properties of 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-cyclopropyl-7,8-dimethoxy-4-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 59829109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).