[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate

C20H28ClNO3 — CID 174964875

IUPAC[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate
SMILESCCCCCCCC(=O)ONC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClNO3/c1-2-3-4-5-6-14-19(24)25-22-20(15-10-9-13-18(20)23)16-11-7-8-12-17(16)21/h7-8,11-12,22H,2-6,9-10,13-15H2,1H3
InChIKeyIQEXRQSZRHTSOP-UHFFFAOYSA-N
MW365.90 g/mol
LogP5.09
Rot. Bonds9

About [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate

[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate (PubChem CID 174964875) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate.

Molecular Properties

Compound Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate
PubChem CID174964875
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Name[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate
SMILESCCCCCCCC(=O)ONC1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C20H28ClNO3/c1-2-3-4-5-6-14-19(24)25-22-20(15-10-9-13-18(20)23)16-11-7-8-12-17(16)21/h7-8,11-12,22H,2-6,9-10,13-15H2,1H3
InChIKeyIQEXRQSZRHTSOP-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]methanesulfonamide
CID 126521615
2-(2-chlorophenyl)-2-(trideuteriomethylamino)cyclohexan-1-one;hydrochloride
CID 117065469
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
methyl N-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]carbamate
CID 142619997
2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 146651315
[1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamic acid
CID 155683006
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-4-(dimethylamino)-N-methylbutanamide
CID 175063270
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 139320597
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948
[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride
CID 155671578
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294

Frequently Asked Questions

What is the IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate?
The IUPAC name of [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate (CID 174964875) is [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate.
What is the SMILES notation for [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate?
The canonical SMILES for [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate is CCCCCCCC(=O)ONC1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate?
The InChIKey is IQEXRQSZRHTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-2-3-4-5-6-14-19(24)25-22-20(15-10-9-13-18(20)23)16-11-7-8-12-17(16)21/h7-8,11-12,22H,2-6,9-10,13-15H2,1H3.
What are the key properties of [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate?
[[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate has a molecular weight of 365.90 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-chlorophenyl)-2-oxocyclohexyl]amino] octanoate is sourced from PubChem (CID 174964875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).