[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea

C13H16N4O3 — CID 62896644

IUPAC[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H16N4O3/c14-13(20)16-10-4-2-9(3-5-10)12(19)17-7-1-6-15-11(18)8-17/h2-5H,1,6-8H2,(H,15,18)(H3,14,16,20)
InChIKeyJUTADSVJIXAMCX-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.14
Rot. Bonds2

About [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea

[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea (PubChem CID 62896644) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
PubChem CID62896644
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
SMILESNC(=O)Nc1ccc(C(=O)N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H16N4O3/c14-13(20)16-10-4-2-9(3-5-10)12(19)17-7-1-6-15-11(18)8-17/h2-5H,1,6-8H2,(H,15,18)(H3,14,16,20)
InChIKeyJUTADSVJIXAMCX-UHFFFAOYSA-N
XLogP0.14
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-hydrazinylbenzoyl)piperazin-2-one
CID 62241624
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-[4-(4-hydroxypiperidin-1-yl)benzoyl]-1,4-diazepan-2-one
CID 166218709
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-[4-[(5-oxo-1,2-dihydropyrrol-3-yl)amino]benzoyl]piperazin-2-one
CID 125433756
4-(4-aminobenzoyl)piperazin-2-one;hydrochloride
CID 119681651
N-[4-(3-oxopiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 35795642
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
4-[6-(dimethylamino)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 62896061
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea?
The IUPAC name of [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea (CID 62896644) is [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea.
What is the SMILES notation for [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea?
The canonical SMILES for [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea is NC(=O)Nc1ccc(C(=O)N2CCCNC(=O)C2)cc1.
What is the InChIKey of [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea?
The InChIKey is JUTADSVJIXAMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-13(20)16-10-4-2-9(3-5-10)12(19)17-7-1-6-15-11(18)8-17/h2-5H,1,6-8H2,(H,15,18)(H3,14,16,20).
What are the key properties of [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea?
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea has a molecular weight of 276.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea is sourced from PubChem (CID 62896644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).