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

C24H22N4O3 — CID 10409534

IUPAC1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyYPPFHWFXNYPRSR-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.66
Rot. Bonds4

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

1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (PubChem CID 10409534) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
PubChem CID10409534
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea
SMILESCOc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30)
InChIKeyYPPFHWFXNYPRSR-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-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
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
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 6464473
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6468739
Benzo[b][1]benzazepin-11-yl-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 137641191
N-(3,5-Dimethoxyphenyl)-2-{2-oxo-3-phenyl-1,4-diazaspiro[4.6]undec-3-EN-1-YL}acetamide
CID 2141009
2-methoxy-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279109
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea (CID 10409534) is 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
The InChIKey is YPPFHWFXNYPRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30).
What are the key properties of 1-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea?
1-(3-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-(3-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)urea is sourced from PubChem (CID 10409534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).