4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid

C16H22N2O3 — CID 61195843

IUPAC4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCCCN(C(=O)N(C)Cc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-3-10-18(14-8-9-14)16(21)17(2)11-12-4-6-13(7-5-12)15(19)20/h4-7,14H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyYLONXYQRBRWTFR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.81
Rot. Bonds6

About 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid

4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid (PubChem CID 61195843) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
PubChem CID61195843
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCCCN(C(=O)N(C)Cc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C16H22N2O3/c1-3-10-18(14-8-9-14)16(21)17(2)11-12-4-6-13(7-5-12)15(19)20/h4-7,14H,3,8-11H2,1-2H3,(H,19,20)
InChIKeyYLONXYQRBRWTFR-UHFFFAOYSA-N
XLogP2.81
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
CID 160816137
4-[[acetyl(cyclopentyl)amino]methyl]benzoic acid
CID 20982029
4-[(N-[methyl(propyl)carbamoyl]anilino)methyl]benzoic acid
CID 134584350
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid (CID 61195843) is 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid is CCCN(C(=O)N(C)Cc1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The InChIKey is YLONXYQRBRWTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10-18(14-8-9-14)16(21)17(2)11-12-4-6-13(7-5-12)15(19)20/h4-7,14H,3,8-11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).