3-[(2-chlorobenzoyl)amino]-1,1-diethylurea

C12H16ClN3O2 — CID 14173554

IUPAC3-[(2-chlorobenzoyl)amino]-1,1-diethylurea
SMILESCCN(CC)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-3-16(4-2)12(18)15-14-11(17)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXWBVWHDKWRGQOC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.04
Rot. Bonds3

About 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea

3-[(2-chlorobenzoyl)amino]-1,1-diethylurea (PubChem CID 14173554) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea.

Molecular Properties

Compound Name3-[(2-chlorobenzoyl)amino]-1,1-diethylurea
PubChem CID14173554
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-[(2-chlorobenzoyl)amino]-1,1-diethylurea
SMILESCCN(CC)C(=O)NNC(=O)c1ccccc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-3-16(4-2)12(18)15-14-11(17)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyXWBVWHDKWRGQOC-UHFFFAOYSA-N
XLogP2.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N'-(2-chlorobenzoyl)benzohydrazide
CID 78774908
2-chloro-N'-(2,2-dimethylpropanoyl)benzohydrazide
CID 4927487
2-chloro-N-[2-[ethyl(2-hydroxyethyl)amino]-2-oxoethyl]benzamide
CID 60670695
2-chloro-N-[(2S)-1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97191731
2-chloro-N-ethyl-N-(3-hydroxypropyl)benzamide
CID 115771499
2-chloro-N-[3-(diethylcarbamoyl)phenyl]benzamide
CID 17194505
2-chloro-N'-[2-(2,6-dichlorophenyl)acetyl]benzohydrazide
CID 35929309
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4511035
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 134063159
ethyl 2-[[2-[(2-chlorobenzoyl)amino]acetyl]-ethylamino]acetate
CID 78901913
N'-(2-chlorobenzoyl)-3,4,5-triethoxybenzohydrazide
CID 7964784

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea?
The IUPAC name of 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea (CID 14173554) is 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea.
What is the SMILES notation for 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea?
The canonical SMILES for 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea is CCN(CC)C(=O)NNC(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea?
The InChIKey is XWBVWHDKWRGQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-3-16(4-2)12(18)15-14-11(17)9-7-5-6-8-10(9)13/h5-8H,3-4H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea?
3-[(2-chlorobenzoyl)amino]-1,1-diethylurea has a molecular weight of 269.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorobenzoyl)amino]-1,1-diethylurea is sourced from PubChem (CID 14173554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).