4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid

C18H24N2O3 — CID 122020545

IUPAC4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CC2CCC2)CC2CC2)cc1
InChIInChI=1S/C18H24N2O3/c21-17(22)16-8-6-13(7-9-16)10-19-18(23)20(12-15-4-5-15)11-14-2-1-3-14/h6-9,14-15H,1-5,10-12H2,(H,19,23)(H,21,22)
InChIKeyVJMWPDXPQKFJBJ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.11
Rot. Bonds7

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

4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020545) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
PubChem CID122020545
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)N(CC2CCC2)CC2CC2)cc1
InChIInChI=1S/C18H24N2O3/c21-17(22)16-8-6-13(7-9-16)10-19-18(23)20(12-15-4-5-15)11-14-2-1-3-14/h6-9,14-15H,1-5,10-12H2,(H,19,23)(H,21,22)
InChIKeyVJMWPDXPQKFJBJ-UHFFFAOYSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid (CID 122020545) is 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)N(CC2CCC2)CC2CC2)cc1.
What is the InChIKey of 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid?
The InChIKey is VJMWPDXPQKFJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(22)16-8-6-13(7-9-16)10-19-18(23)20(12-15-4-5-15)11-14-2-1-3-14/h6-9,14-15H,1-5,10-12H2,(H,19,23)(H,21,22).
What are the key properties of 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid?
4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclobutylmethyl(cyclopropylmethyl)carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).