N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

C27H37N3O3 — CID 15945516

IUPACN-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-18-3-5-20(6-4-18)11-14-28-27(33)22-9-7-21(8-10-22)17-29-23-24(26(32)25(23)31)30-15-12-19(2)13-16-30/h3-6,19,21-22,29H,7-17H2,1-2H3,(H,28,33)
InChIKeyFAPGDGRBNCNSLT-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.40
Rot. Bonds8

About N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide

N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 15945516) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID15945516
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1
InChIInChI=1S/C27H37N3O3/c1-18-3-5-20(6-4-18)11-14-28-27(33)22-9-7-21(8-10-22)17-29-23-24(26(32)25(23)31)30-15-12-19(2)13-16-30/h3-6,19,21-22,29H,7-17H2,1-2H3,(H,28,33)
InChIKeyFAPGDGRBNCNSLT-UHFFFAOYSA-N
XLogP3.40
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]-N-propylcyclohexane-1-carboxamide
CID 23601965
N-[[4-(dimethylamino)phenyl]methyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide
CID 23601984
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 3243049
N-(3,5-dimethylphenyl)-4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]cyclohexane-1-carboxamide
CID 23602043
N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 82130753
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146241
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]cyclopropanecarboxamide
CID 16889244
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917626
1-(5,6-dimethylfuro[2,3-d]pyrimidin-4-yl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46289938
4-[2-(4-ethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673281
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide (CID 15945516) is N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is Cc1ccc(CCNC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is FAPGDGRBNCNSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-18-3-5-20(6-4-18)11-14-28-27(33)22-9-7-21(8-10-22)17-29-23-24(26(32)25(23)31)30-15-12-19(2)13-16-30/h3-6,19,21-22,29H,7-17H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide?
N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 451.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-4-[[[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).