1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine

C18H19ClN4 — CID 130253872

IUPAC1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CC(C)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN4/c1-12-11-18(21)23(13(2)20)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12,20-21H,11H2,1-2H3/b20-13+,21-18+
InChIKeySRKDTQWLWYUBMH-NQUFBGNASA-N
MW326.83 g/mol
LogP5.05
Rot. Bonds1

About 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine

1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine (PubChem CID 130253872) has the molecular formula C18H19ClN4 and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine
PubChem CID130253872
Molecular FormulaC18H19ClN4
Molecular Weight326.83 g/mol
Exact Mass326.13
IUPAC Name1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine
SMILES[H]/N=C(\C)N1/C(=N/[H])CC(C)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C18H19ClN4/c1-12-11-18(21)23(13(2)20)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12,20-21H,11H2,1-2H3/b20-13+,21-18+
InChIKeySRKDTQWLWYUBMH-NQUFBGNASA-N
XLogP5.05
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one
CID 130253992
2-methyl-1-(4-phenylphenyl)-2,3-dihydroindole
CID 20685477
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
3-(4-chlorophenyl)-1-(2,6-dimethylphenyl)-4-methylimidazolidin-2-imine
CID 20512427
2-chloro-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 55194409
1-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]-3-phenylurea
CID 112989569
N'-hydroxy-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)benzenecarboximidamide
CID 43188172
[5-chloro-2-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanol
CID 114845142
2-methyl-1-(4-nitrophenyl)-2,3-dihydroindole
CID 102141492
4-chloro-N'-hydroxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzenecarboximidamide
CID 76984980
8-chloro-1-hydroxy-4-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
CID 12569802
1-[2-hydroxy-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanone
CID 79600921

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine?
The IUPAC name of 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine (CID 130253872) is 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine.
What is the SMILES notation for 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine?
The canonical SMILES for 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine is [H]/N=C(\C)N1/C(=N/[H])CC(C)N(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine?
The InChIKey is SRKDTQWLWYUBMH-NQUFBGNASA-N. The full InChI is InChI=1S/C18H19ClN4/c1-12-11-18(21)23(13(2)20)17-6-4-3-5-16(17)22(12)15-9-7-14(19)8-10-15/h3-10,12,20-21H,11H2,1-2H3/b20-13+,21-18+.
What are the key properties of 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine?
1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine has a molecular weight of 326.83 g/mol, XLogP of 5.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine is sourced from PubChem (CID 130253872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).