N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

C22H31N3O3 — CID 109147639

IUPACN-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCCc1cccc(C)c1NC(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-17-6-4-5-16(2)20(17)23-21(27)18-7-9-19(10-8-18)22(28)25-13-11-24(15-26)12-14-25/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,23,27)
InChIKeyNYSCDAPROLACRG-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.60
Rot. Bonds5

About N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 109147639) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID109147639
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCCc1cccc(C)c1NC(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1
InChIInChI=1S/C22H31N3O3/c1-3-17-6-4-5-16(2)20(17)23-21(27)18-7-9-19(10-8-18)22(28)25-13-11-24(15-26)12-14-25/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,23,27)
InChIKeyNYSCDAPROLACRG-UHFFFAOYSA-N
XLogP2.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147643
N-(2,6-diethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134564
N-(2-ethyl-6-methylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006744
N-(2,6-dimethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134555
N-(2-ethoxyphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147660
N-(2,6-diethylphenyl)cyclopropanecarboxamide
CID 5238371
N-(2-ethyl-6-methylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006739
N-(2-ethyl-6-methylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60527195
1-N-cyclopentyl-4-N-(2-ethyl-6-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109145846
4-N,4-N-diethyl-1-N-(2-ethyl-6-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149430
N-(2-ethyl-6-methylphenyl)-6-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109096948
N-(2-ethyl-6-methylphenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113006759

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (CID 109147639) is N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is CCc1cccc(C)c1NC(=O)C1CCC(C(=O)N2CCN(C=O)CC2)CC1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is NYSCDAPROLACRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-3-17-6-4-5-16(2)20(17)23-21(27)18-7-9-19(10-8-18)22(28)25-13-11-24(15-26)12-14-25/h4-6,15,18-19H,3,7-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 109147639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).