2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C16H22ClN3O3 — CID 122073682

IUPAC2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(C)cc2Cl)C1
InChIInChI=1S/C16H22ClN3O3/c1-3-20(9-15(21)22)12-7-11(8-12)18-16(23)19-14-5-4-10(2)6-13(14)17/h4-6,11-12H,3,7-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyNPHPZQPFCJEDOC-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.71
Rot. Bonds6

About 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122073682) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122073682
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(C)cc2Cl)C1
InChIInChI=1S/C16H22ClN3O3/c1-3-20(9-15(21)22)12-7-11(8-12)18-16(23)19-14-5-4-10(2)6-13(14)17/h4-6,11-12H,3,7-9H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyNPHPZQPFCJEDOC-UHFFFAOYSA-N
XLogP2.71
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-[(4-methyl-2-propoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076851
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[[3-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122089950
2-[[3-[[2,4-di(propan-2-yl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075668
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[ethyl-[3-[[4-(2-methoxyethoxy)-2-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076815
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[ethyl-[3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084823
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073470

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122073682) is 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2ccc(C)cc2Cl)C1.
What is the InChIKey of 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is NPHPZQPFCJEDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-3-20(9-15(21)22)12-7-11(8-12)18-16(23)19-14-5-4-10(2)6-13(14)17/h4-6,11-12H,3,7-9H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 339.82 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122073682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).