N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C21H23ClN4O3 — CID 18975147

IUPACN-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C21H23ClN4O3/c1-3-4-11-23-21(27)25-14(2)12-16-5-8-17(22)13-19(16)20(24-25)15-6-9-18(10-7-15)26(28)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,27)
InChIKeyKOBJNXRWTQVDSB-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.76
Rot. Bonds5

About N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 18975147) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID18975147
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC NameN-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCCCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C21H23ClN4O3/c1-3-4-11-23-21(27)25-14(2)12-16-5-8-17(22)13-19(16)20(24-25)15-6-9-18(10-7-15)26(28)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,27)
InChIKeyKOBJNXRWTQVDSB-UHFFFAOYSA-N
XLogP4.76
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 18975147) is N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CCCCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C.
What is the InChIKey of N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is KOBJNXRWTQVDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-3-4-11-23-21(27)25-14(2)12-16-5-8-17(22)13-19(16)20(24-25)15-6-9-18(10-7-15)26(28)29/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,27).
What are the key properties of N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 18975147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).