1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

C16H22N2O3 — CID 115913942

IUPAC1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)NCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)17-10-7-14(19)18-13-5-3-12(4-6-13)16(8-9-16)15(20)21/h3-6,11,17H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOARYXQKYQMGJRV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.13
Rot. Bonds7

About 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 115913942) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID115913942
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)NCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-11(2)17-10-7-14(19)18-13-5-3-12(4-6-13)16(8-9-16)15(20)21/h3-6,11,17H,7-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOARYXQKYQMGJRV-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(pentanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557929
1-[4-(3-methoxypropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557940
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
1-[4-[[2-(propylamino)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115913919
2-chloro-5-[3-(propan-2-ylamino)propanoylamino]benzoic acid
CID 60854719
1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-(4-ethoxybutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912886
1-[4-[(2-methylsulfonylacetyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 115912899
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 103930629
ethyl N-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]carbamate
CID 60853812
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 115913942) is 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is CC(C)NCCC(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OARYXQKYQMGJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)17-10-7-14(19)18-13-5-3-12(4-6-13)16(8-9-16)15(20)21/h3-6,11,17H,7-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115913942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).