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

C30H27N4O2+ — CID 142255119

IUPAC1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea
SMILESCN1C(=O)C(NC(=O)NC(c2ccccc2)c2ccccc2)[NH+]=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26N4O2/c1-34-25-20-12-11-19-24(25)27(23-17-9-4-10-18-23)31-28(29(34)35)33-30(36)32-26(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-20,26,28H,1H3,(H2,32,33,36)/p+1
InChIKeyMPPGHAMWHWBQKO-UHFFFAOYSA-O
MW475.57 g/mol
LogP3.00
Rot. Bonds5

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

1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea (PubChem CID 142255119) has the molecular formula C30H27N4O2+ and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea.

Molecular Properties

Compound Name1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea
PubChem CID142255119
Molecular FormulaC30H27N4O2+
Molecular Weight475.57 g/mol
Exact Mass475.21
IUPAC Name1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea
SMILESCN1C(=O)C(NC(=O)NC(c2ccccc2)c2ccccc2)[NH+]=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26N4O2/c1-34-25-20-12-11-19-24(25)27(23-17-9-4-10-18-23)31-28(29(34)35)33-30(36)32-26(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-20,26,28H,1H3,(H2,32,33,36)/p+1
InChIKeyMPPGHAMWHWBQKO-UHFFFAOYSA-O
XLogP3.00
TPSA75.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 142255240
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
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CID 23993693
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846
2-chloro-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide
CID 14208250
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
N-benzhydryl-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592242
1-benzhydryl-3-(4-phenylphenyl)urea
CID 108867015
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea?
The IUPAC name of 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea (CID 142255119) is 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea.
What is the SMILES notation for 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea?
The canonical SMILES for 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea is CN1C(=O)C(NC(=O)NC(c2ccccc2)c2ccccc2)[NH+]=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea?
The InChIKey is MPPGHAMWHWBQKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H26N4O2/c1-34-25-20-12-11-19-24(25)27(23-17-9-4-10-18-23)31-28(29(34)35)33-30(36)32-26(21-13-5-2-6-14-21)22-15-7-3-8-16-22/h2-20,26,28H,1H3,(H2,32,33,36)/p+1.
What are the key properties of 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea?
1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea has a molecular weight of 475.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)urea is sourced from PubChem (CID 142255119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).