3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid

C16H22N2O3 — CID 61442889

IUPAC3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCCN(CC1CC1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-2-8-18(11-12-6-7-12)16(21)17-10-13-4-3-5-14(9-13)15(19)20/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyITWMHQCYQDAZIT-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.72
Rot. Bonds7

About 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid

3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 61442889) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID61442889
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid
SMILESCCCN(CC1CC1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H22N2O3/c1-2-8-18(11-12-6-7-12)16(21)17-10-13-4-3-5-14(9-13)15(19)20/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyITWMHQCYQDAZIT-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclopropylmethyl)-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
CID 56884216
3-[[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]methyl]benzoic acid
CID 61185595
3-[[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]methyl]benzoic acid
CID 103103578
1-(cyclopropylmethyl)-3-[(4-propoxyphenyl)methyl]-1-propylurea
CID 87004129
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020545
3-[[[methyl(oxan-4-yl)carbamoyl]amino]methyl]benzoic acid
CID 61202979
1-(cyclopropylmethyl)-3-[[6-(diethylamino)-3-pyridinyl]methyl]-1-propylurea
CID 87004087
1-(cyclopropylmethyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylurea
CID 87007508
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
N-(cyclopropylmethyl)-N-propyl-3-sulfanylbenzamide
CID 107024680
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544

Frequently Asked Questions

What is the IUPAC name of 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid (CID 61442889) is 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid is CCCN(CC1CC1)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is ITWMHQCYQDAZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-8-18(11-12-6-7-12)16(21)17-10-13-4-3-5-14(9-13)15(19)20/h3-5,9,12H,2,6-8,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid?
3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[cyclopropylmethyl(propyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61442889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).