1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C16H22N2O3 — CID 115914130

IUPAC1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCN(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-4-11-18(2)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVALCCPUECZZOJU-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds6

About 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115914130) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115914130
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCCCN(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-3-4-11-18(2)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVALCCPUECZZOJU-UHFFFAOYSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914141
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142
1-[4-[[ethyl(2-hydroxyethyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914152
5-[[butyl(methyl)carbamoyl]amino]-2-chlorobenzoic acid
CID 61186407
1-butyl-3-(3,4-dichlorophenyl)-1-methylurea;N-phenylacetamide
CID 174814667
1-butyl-3-[4-(methanesulfonamido)phenyl]-1-methylurea
CID 108875324
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
3-(4-iodophenyl)-1-methyl-1-pentylurea
CID 3866237
1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
CID 61340181

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 115914130) is 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid is CCCCN(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VALCCPUECZZOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-4-11-18(2)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butyl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115914130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).