6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H17ClN2O4 — CID 4744770

IUPAC6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H17ClN2O4/c17-11-7-5-10(6-8-11)9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h1-2,5-8,12-13H,3-4,9H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDCJKKDCWRRGGPX-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.70
Rot. Bonds4

About 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 4744770) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID4744770
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H17ClN2O4/c17-11-7-5-10(6-8-11)9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h1-2,5-8,12-13H,3-4,9H2,(H,18,20)(H,19,21)(H,22,23)
InChIKeyDCJKKDCWRRGGPX-UHFFFAOYSA-N
XLogP1.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenyl)acetyl]cyclopropanecarbohydrazide
CID 4938227
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
N'-[2-(4-chlorophenyl)acetyl]cyclopentanecarbohydrazide
CID 26657650
N'-(2-chloroacetyl)-2-(4-chlorophenyl)acetohydrazide
CID 82121554
(1S,6R)-6-[[[2-(2-chlorophenoxy)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 9467849
(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40596714
N'-[2-(4-chlorophenyl)acetyl]oxolane-2-carbohydrazide
CID 5343509
trans-(1R,2R)-2-[[(2-phenylacetyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6545228
N'-[2-(4-chlorophenyl)acetyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46698299
(1S,6S)-6-[[(4-propan-2-ylbenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842517
N'-[2-(4-chlorophenyl)acetyl]-1-prop-2-enoylpyrrolidine-3-carbohydrazide
CID 166420916
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279

Frequently Asked Questions

What is the IUPAC name of 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 4744770) is 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(Cc1ccc(Cl)cc1)NNC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DCJKKDCWRRGGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-11-7-5-10(6-8-11)9-14(20)18-19-15(21)12-3-1-2-4-13(12)16(22)23/h1-2,5-8,12-13H,3-4,9H2,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4744770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).