3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid

C16H22N2O3 — CID 64686662

IUPAC3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
SMILESCC1(NC(=O)NCCc2cccc(C(=O)O)c2)CCCC1
InChIInChI=1S/C16H22N2O3/c1-16(8-2-3-9-16)18-15(21)17-10-7-12-5-4-6-13(11-12)14(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNORVMDKDPYHSRD-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.56
Rot. Bonds5

About 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid

3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid (PubChem CID 64686662) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
PubChem CID64686662
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid
SMILESCC1(NC(=O)NCCc2cccc(C(=O)O)c2)CCCC1
InChIInChI=1S/C16H22N2O3/c1-16(8-2-3-9-16)18-15(21)17-10-7-12-5-4-6-13(11-12)14(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyNORVMDKDPYHSRD-UHFFFAOYSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 82940042
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[2-(pentan-2-ylcarbamoylamino)ethyl]benzoic acid
CID 63794928
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
CID 103513300
3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid (CID 64686662) is 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid is CC1(NC(=O)NCCc2cccc(C(=O)O)c2)CCCC1.
What is the InChIKey of 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid?
The InChIKey is NORVMDKDPYHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(8-2-3-9-16)18-15(21)17-10-7-12-5-4-6-13(11-12)14(19)20/h4-6,11H,2-3,7-10H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid?
3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]benzoic acid is sourced from PubChem (CID 64686662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).