1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

C24H21ClN4O2 — CID 154812394

IUPAC1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCc1cc(Cl)ccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H21ClN4O2/c1-15-14-17(25)12-13-19(15)26-24(31)28-22-23(30)29(2)20-11-7-6-10-18(20)21(27-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,28,31)
InChIKeyLSOKKFCFJNJEJV-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.61
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea

1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 154812394) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID154812394
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCc1cc(Cl)ccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H21ClN4O2/c1-15-14-17(25)12-13-19(15)26-24(31)28-22-23(30)29(2)20-11-7-6-10-18(20)21(27-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,28,31)
InChIKeyLSOKKFCFJNJEJV-UHFFFAOYSA-N
XLogP4.61
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176532
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
1-(2-fluorophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 93113787
1-(2-bromophenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176498
1-(4-bromo-3-methylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176474
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
CID 59714248
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
1-(2-methyl-3-nitrophenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 99727521
1-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 75176500
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-cyanophenyl)urea
CID 59714016
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11744572
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 75176508

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 154812394) is 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is Cc1cc(Cl)ccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is LSOKKFCFJNJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-15-14-17(25)12-13-19(15)26-24(31)28-22-23(30)29(2)20-11-7-6-10-18(20)21(27-22)16-8-4-3-5-9-16/h3-14,22H,1-2H3,(H2,26,28,31).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 432.91 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 154812394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).