1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C16H22N2O3 — CID 115914142

IUPAC1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-4-11(2)18(3)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVVZQDPAUWRIENE-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115914142) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115914142
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-4-11(2)18(3)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyVVZQDPAUWRIENE-UHFFFAOYSA-N
XLogP3.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 115914142) is 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid is CCC(C)N(C)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVZQDPAUWRIENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-11(2)18(3)15(21)17-13-7-5-12(6-8-13)16(9-10-16)14(19)20/h5-8,11H,4,9-10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115914142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).