1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C25H24N4O2 — CID 75176508

IUPAC1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-17-13-15-19(16-14-17)26-25(31)28-23-24(30)29(2)21-12-8-7-11-20(21)22(27-23)18-9-5-4-6-10-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31)/t23-/m1/s1
InChIKeyAGASMDVOYLNVSX-HSZRJFAPSA-N
MW412.49 g/mol
LogP4.21
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 75176508) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID75176508
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCCc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIInChI=1S/C25H24N4O2/c1-3-17-13-15-19(16-14-17)26-25(31)28-23-24(30)29(2)21-12-8-7-11-20(21)22(27-23)18-9-5-4-6-10-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31)/t23-/m1/s1
InChIKeyAGASMDVOYLNVSX-HSZRJFAPSA-N
XLogP4.21
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 75176508) is 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CCc1ccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is AGASMDVOYLNVSX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-3-17-13-15-19(16-14-17)26-25(31)28-23-24(30)29(2)21-12-8-7-11-20(21)22(27-23)18-9-5-4-6-10-18/h4-16,23H,3H2,1-2H3,(H2,26,28,31)/t23-/m1/s1.
What are the key properties of 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 412.49 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 75176508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).