4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid

C15H20N2O3 — CID 61209581

IUPAC4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC1CC1
InChIInChI=1S/C15H20N2O3/c1-16(9-11-3-4-11)15(20)17(2)10-12-5-7-13(8-6-12)14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyNXZOEDOADRSBHW-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.28
Rot. Bonds5

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

4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid (PubChem CID 61209581) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
PubChem CID61209581
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC1CC1
InChIInChI=1S/C15H20N2O3/c1-16(9-11-3-4-11)15(20)17(2)10-12-5-7-13(8-6-12)14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyNXZOEDOADRSBHW-UHFFFAOYSA-N
XLogP2.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-[cyclopropylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119181808
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61195843
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[3-[cyclopentylmethyl(methyl)amino]-3-oxopropyl]benzoic acid
CID 119183051
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
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-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 60952320
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
4-[[[2-(cyclopropylmethoxy)benzoyl]-methylamino]methyl]benzoic acid
CID 119225982

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid (CID 61209581) is 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N(C)CC1CC1.
What is the InChIKey of 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid?
The InChIKey is NXZOEDOADRSBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16(9-11-3-4-11)15(20)17(2)10-12-5-7-13(8-6-12)14(18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid?
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61209581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).