1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

C16H22N2O3 — CID 115446754

IUPAC1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CCNC(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-2-5-13(10-12)6-9-17-15(21)18-11-16(14(19)20)7-3-8-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWUXPHXALRWVLBT-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.09
Rot. Bonds6

About 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446754) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446754
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESCc1cccc(CCNC(=O)NCC2(C(=O)O)CCC2)c1
InChIInChI=1S/C16H22N2O3/c1-12-4-2-5-13(10-12)6-9-17-15(21)18-11-16(14(19)20)7-3-8-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyWUXPHXALRWVLBT-UHFFFAOYSA-N
XLogP2.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62314860
1-[2-(3-methylphenyl)ethylamino]cyclopentane-1-carboxylic acid
CID 114999787
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
1-cyano-N-[2-(3-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 78994342
1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
1-[[[1-(3-methylphenyl)cyclobutanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449997
1-[(2-pyridin-2-ylethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446334
1-[2-(3-methylphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910466
1-[(3-methylphenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162802
2-(1-aminocyclohexyl)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 64679676
1-[[[3-[2-(methylamino)ethyl]benzoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 145495359
2-ethyl-2-[2-(3-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 79815199

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446754) is 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is Cc1cccc(CCNC(=O)NCC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WUXPHXALRWVLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-4-2-5-13(10-12)6-9-17-15(21)18-11-16(14(19)20)7-3-8-16/h2,4-5,10H,3,6-9,11H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).