1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

C29H32N4O3 — CID 21201875

IUPAC1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CN(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H32N4O3/c1-20-11-10-12-21(17-20)30-28(36)31-23-18-32(22-13-6-5-7-14-22)24-15-8-9-16-25(24)33(27(23)35)19-26(34)29(2,3)4/h5-17,23H,18-19H2,1-4H3,(H2,30,31,36)
InChIKeyJYSPPCVBUSHSKC-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.29
Rot. Bonds5

About 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea

1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 21201875) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
PubChem CID21201875
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NC2CN(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H32N4O3/c1-20-11-10-12-21(17-20)30-28(36)31-23-18-32(22-13-6-5-7-14-22)24-15-8-9-16-25(24)33(27(23)35)19-26(34)29(2,3)4/h5-17,23H,18-19H2,1-4H3,(H2,30,31,36)
InChIKeyJYSPPCVBUSHSKC-UHFFFAOYSA-N
XLogP5.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 21201875) is 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NC2CN(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
The InChIKey is JYSPPCVBUSHSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-20-11-10-12-21(17-20)30-28(36)31-23-18-32(22-13-6-5-7-14-22)24-15-8-9-16-25(24)33(27(23)35)19-26(34)29(2,3)4/h5-17,23H,18-19H2,1-4H3,(H2,30,31,36).
What are the key properties of 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea?
1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 484.60 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 21201875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).