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

C24H22N4O3 — CID 11742520

IUPAC1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H22N4O3/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(30)25-18-13-7-9-15-20(18)31-2/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyLCXMDFBFVZFXEB-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.66
Rot. Bonds4

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

1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 11742520) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID11742520
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C24H22N4O3/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(30)25-18-13-7-9-15-20(18)31-2/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyLCXMDFBFVZFXEB-UHFFFAOYSA-N
XLogP3.66
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 11742520) is 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is COc1ccccc1NC(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is LCXMDFBFVZFXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-28-19-14-8-6-12-17(19)21(16-10-4-3-5-11-16)26-22(23(28)29)27-24(30)25-18-13-7-9-15-20(18)31-2/h3-15,22H,1-2H3,(H2,25,27,30).
What are the key properties of 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea has a molecular weight of 414.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 11742520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).