4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide

C17H23ClFN3O2 — CID 122568629

IUPAC4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNC(=O)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C17H23ClFN3O2/c1-21(2)16(23)7-4-10-20-17(24)22(12-8-9-12)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,4,7-11H2,1-2H3,(H,20,24)
InChIKeyJJYAKLNJYJQMAI-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.02
Rot. Bonds7

About 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide

4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide (PubChem CID 122568629) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
PubChem CID122568629
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNC(=O)N(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C17H23ClFN3O2/c1-21(2)16(23)7-4-10-20-17(24)22(12-8-9-12)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,4,7-11H2,1-2H3,(H,20,24)
InChIKeyJJYAKLNJYJQMAI-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(3-pyrazol-1-ylpropyl)urea
CID 121494478
N-[4-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 51315143
3-[[benzyl(methyl)carbamoyl]amino]-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpropanamide
CID 56516235
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 107909248
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 122570529
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-(2-pyridin-3-yloxypropyl)urea
CID 121499125
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
N-[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78835530
(2S)-2-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126445534

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide (CID 122568629) is 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide is CN(C)C(=O)CCCNC(=O)N(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide?
The InChIKey is JJYAKLNJYJQMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c1-21(2)16(23)7-4-10-20-17(24)22(12-8-9-12)11-13-14(18)5-3-6-15(13)19/h3,5-6,12H,4,7-11H2,1-2H3,(H,20,24).
What are the key properties of 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide?
4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide has a molecular weight of 355.84 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]amino]-N,N-dimethylbutanamide is sourced from PubChem (CID 122568629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).