3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide

C13H18ClN3O2 — CID 47223827

IUPAC3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
SMILESCCCCNC(=O)Nc1cc(C(=O)NC)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-3-4-7-16-13(19)17-11-8-9(12(18)15-2)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyJWIQLUAKQUQZHY-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.62
Rot. Bonds5

About 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide

3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide (PubChem CID 47223827) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide.

Molecular Properties

Compound Name3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
PubChem CID47223827
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
SMILESCCCCNC(=O)Nc1cc(C(=O)NC)ccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-3-4-7-16-13(19)17-11-8-9(12(18)15-2)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyJWIQLUAKQUQZHY-UHFFFAOYSA-N
XLogP2.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
4-chloro-N-methyl-3-(2-methylpropylcarbamoylamino)benzamide
CID 47223817
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
1-butyl-3-(3,5-dichloro-4-hydroxyphenyl)urea
CID 82884668
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
2-chloro-4-(hexylcarbamoylamino)-N-methylbenzamide
CID 60543564
1-N-butyl-3-N-(2,5-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051226
3-(butylamino)-N,4-dimethylbenzamide
CID 43726955
3-[(2-amino-2-methylbutanoyl)amino]-4-chloro-N-methylbenzamide
CID 79796922
N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 87004486

Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide?
The IUPAC name of 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide (CID 47223827) is 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide.
What is the SMILES notation for 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide?
The canonical SMILES for 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide is CCCCNC(=O)Nc1cc(C(=O)NC)ccc1Cl.
What is the InChIKey of 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide?
The InChIKey is JWIQLUAKQUQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-3-4-7-16-13(19)17-11-8-9(12(18)15-2)5-6-10(11)14/h5-6,8H,3-4,7H2,1-2H3,(H,15,18)(H2,16,17,19).
What are the key properties of 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide?
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide has a molecular weight of 283.76 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide is sourced from PubChem (CID 47223827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).