1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide

C23H27ClN2O3 — CID 1477803

IUPAC1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1)C1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-25(16-7-3-2-4-8-16)23(29)15-11-13-26(14-12-15)20-19(24)21(27)17-9-5-6-10-18(17)22(20)28/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3
InChIKeyGTOMKZSMLPJURD-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.02
Rot. Bonds3

About 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide

1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide (PubChem CID 1477803) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
PubChem CID1477803
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
SMILESCN(C(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1)C1CCCCC1
InChIInChI=1S/C23H27ClN2O3/c1-25(16-7-3-2-4-8-16)23(29)15-11-13-26(14-12-15)20-19(24)21(27)17-9-5-6-10-18(17)22(20)28/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3
InChIKeyGTOMKZSMLPJURD-UHFFFAOYSA-N
XLogP4.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-1,4-dioxonaphthalen-2-yl)piperidine-4-carboxylate
CID 6956968
2-chloro-3-[4-[(3R)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477810
N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-cyclohexylacetamide
CID 3456979
N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27670600
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
4-[cycloheptyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784841
N-cyclopentyl-N-methyl-1-sulfamoylpiperidine-4-carboxamide
CID 47184100
N-methyl-N-[(2R)-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]cyclopropanecarboxamide
CID 125471376
2-chloro-3-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]piperidin-1-yl]naphthalene-1,4-dione
CID 1477813
1-(benzenesulfonyl)-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 134025371
N-cyclohexyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 51147994

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide (CID 1477803) is 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide is CN(C(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1)C1CCCCC1.
What is the InChIKey of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide?
The InChIKey is GTOMKZSMLPJURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-25(16-7-3-2-4-8-16)23(29)15-11-13-26(14-12-15)20-19(24)21(27)17-9-5-6-10-18(17)22(20)28/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3.
What are the key properties of 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide?
1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide has a molecular weight of 414.93 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 1477803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).