4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid

C17H22N2O3 — CID 108913960

IUPAC4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
SMILESC/C(=C\NC(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C17H22N2O3/c1-12(14-4-2-3-5-14)10-18-17(22)19-11-13-6-8-15(9-7-13)16(20)21/h6-10,14H,2-5,11H2,1H3,(H,20,21)(H2,18,19,22)/b12-10+
InChIKeyVCYAYANAENEIFX-ZRDIBKRKSA-N
MW302.37 g/mol
LogP3.28
Rot. Bonds5

About 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid

4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid (PubChem CID 108913960) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
PubChem CID108913960
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
SMILESC/C(=C\NC(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1
InChIInChI=1S/C17H22N2O3/c1-12(14-4-2-3-5-14)10-18-17(22)19-11-13-6-8-15(9-7-13)16(20)21/h6-10,14H,2-5,11H2,1H3,(H,20,21)(H2,18,19,22)/b12-10+
InChIKeyVCYAYANAENEIFX-ZRDIBKRKSA-N
XLogP3.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
1-[(E)-2-cyclopentylprop-1-enyl]-3-phenylurea
CID 108913957
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
4-[[(2-cyclobutyl-2-methylpropyl)carbamoylamino]methyl]benzoic acid
CID 122016415
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid (CID 108913960) is 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid is C/C(=C\NC(=O)NCc1ccc(C(=O)O)cc1)C1CCCC1.
What is the InChIKey of 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is VCYAYANAENEIFX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(14-4-2-3-5-14)10-18-17(22)19-11-13-6-8-15(9-7-13)16(20)21/h6-10,14H,2-5,11H2,1H3,(H,20,21)(H2,18,19,22)/b12-10+.
What are the key properties of 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid?
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).