4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid

C17H22N2O3 — CID 122007556

IUPAC4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1(C2CC2)CCC1
InChIInChI=1S/C17H22N2O3/c20-15(21)13-4-2-12(3-5-13)10-18-16(22)19-11-17(8-1-9-17)14-6-7-14/h2-5,14H,1,6-11H2,(H,20,21)(H2,18,19,22)
InChIKeyBXGNPYXTNJXTNL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.76
Rot. Bonds6

About 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid

4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122007556) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
PubChem CID122007556
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NCC1(C2CC2)CCC1
InChIInChI=1S/C17H22N2O3/c20-15(21)13-4-2-12(3-5-13)10-18-16(22)19-11-17(8-1-9-17)14-6-7-14/h2-5,14H,1,6-11H2,(H,20,21)(H2,18,19,22)
InChIKeyBXGNPYXTNJXTNL-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[[[1-(ethylcarbamoyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122011714
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[[(2-cyclobutylacetyl)amino]methyl]benzoic acid
CID 113265035
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
1-[(1-cyclopropylcyclobutyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120699068
4-[(cyclohexen-1-ylmethylcarbamoylamino)methyl]benzoic acid
CID 122015864
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid (CID 122007556) is 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NCC1(C2CC2)CCC1.
What is the InChIKey of 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is BXGNPYXTNJXTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-15(21)13-4-2-12(3-5-13)10-18-16(22)19-11-17(8-1-9-17)14-6-7-14/h2-5,14H,1,6-11H2,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid?
4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-cyclopropylcyclobutyl)methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122007556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).