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

C15H22N2O3 — CID 61194167

IUPAC4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCCCN(CC)C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-10-17(5-2)15(20)16(3)11-12-6-8-13(9-7-12)14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyNBKNCAWWIQITKU-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.67
Rot. Bonds6

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

4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid (PubChem CID 61194167) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
PubChem CID61194167
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
SMILESCCCN(CC)C(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-4-10-17(5-2)15(20)16(3)11-12-6-8-13(9-7-12)14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyNBKNCAWWIQITKU-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.67
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-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[[cyclopropyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61195843
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
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-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[cyclopentyl(diethylcarbamoyl)amino]methyl]benzoic acid
CID 160816137
1-benzyl-1,3-diethyl-3-methylurea
CID 116654057

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid (CID 61194167) is 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid is CCCN(CC)C(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
The InChIKey is NBKNCAWWIQITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-10-17(5-2)15(20)16(3)11-12-6-8-13(9-7-12)14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid?
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).