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

C24H22N4O3 — CID 10047411

IUPAC1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C24H22N4O3/c1-28-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)26-22(23(28)29)27-24(30)25-17-12-14-18(31-2)15-13-17/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyKYRUTHCQKFYOBC-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.66
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 10047411) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID10047411
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C24H22N4O3/c1-28-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)26-22(23(28)29)27-24(30)25-17-12-14-18(31-2)15-13-17/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyKYRUTHCQKFYOBC-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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Related Compounds

1-{[3-[(((3-Methoxyphenyl)amino)carbonyl)amino]-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-1-yl]acetyl}pyrrolidine
CID 10075097
N,N-Diethyl-2-{3-[3-(3-methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetamide
CID 10459108
N-[3-(4-benzylpiperidin-1-yl)propyl]-N'-(4-methoxyphenyl)urea
CID 16193711
3-(P-Anisyl)-1,1-dibenzylurea
CID 3717527
N-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxo-1-imidazolyl]acetamide
CID 9551446
SARS-CoV-2 3CLpro-IN-2
CID 162533922
3-{3-[3-(3-Methoxy-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-propionic acid ethyl ester
CID 10074702
N-methyl-2-[2-[6-[[2-[2-[2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]acetamide
CID 25193919
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 863795
N-(4-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3155501
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6467371
1-[3-[4-(2,5-Dimethylphenyl)piperazin-1-yl]propyl]-3-(4-methoxyphenyl)urea
CID 5308005

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 10047411) is 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is COc1ccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is KYRUTHCQKFYOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-28-20-11-7-6-10-19(20)21(16-8-4-3-5-9-16)26-22(23(28)29)27-24(30)25-17-12-14-18(31-2)15-13-17/h3-15,22H,1-2H3,(H2,25,27,30).
What are the key properties of 1-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(4-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-(4-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 10047411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).