2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid

C16H18ClNO3 — CID 63565168

IUPAC2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CC1=CCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c17-13-7-4-8-14(10-13)18(11-16(20)21)15(19)9-12-5-2-1-3-6-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,20,21)
InChIKeyQSBPJASRUDUCEF-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.65
Rot. Bonds5

About 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid

2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid (PubChem CID 63565168) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid
PubChem CID63565168
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CC1=CCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C16H18ClNO3/c17-13-7-4-8-14(10-13)18(11-16(20)21)15(19)9-12-5-2-1-3-6-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,20,21)
InChIKeyQSBPJASRUDUCEF-UHFFFAOYSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
CID 28765730
2-(3-chloro-N-(2-thiophen-2-ylacetyl)anilino)acetic acid
CID 60825769
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-[[2-(cyclohexen-1-yl)acetyl]-methylamino]acetic acid
CID 63563829
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
CID 66476459
2-[N-(2-aminoethylcarbamoyl)-3-chloroanilino]acetic acid
CID 61403139
2-[3-chloro-N-[4-(methylamino)butanoyl]anilino]acetic acid
CID 61159946
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152
2-[3-chloro-N-(prop-2-enylcarbamoyl)anilino]acetic acid
CID 61193527
2-(3-chloro-N-(6-methylpyridine-2-carbonyl)anilino)acetic acid
CID 60826054
2-(3-chloro-N-[2-(triazol-1-yl)acetyl]anilino)acetic acid
CID 115348103

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid (CID 63565168) is 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid is O=C(O)CN(C(=O)CC1=CCCCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid?
The InChIKey is QSBPJASRUDUCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-13-7-4-8-14(10-13)18(11-16(20)21)15(19)9-12-5-2-1-3-6-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,20,21).
What are the key properties of 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid?
2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid has a molecular weight of 307.78 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-[2-(cyclohexen-1-yl)acetyl]anilino)acetic acid is sourced from PubChem (CID 63565168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).