N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide

C29H41N5O3 — CID 70238622

IUPACN-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
SMILESCCCC(=O)Nc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccn3)CC2)c(OC)c1
InChIInChI=1S/C29H41N5O3/c1-3-9-28(35)31-24-13-14-25(26(22-24)37-2)33-19-16-32(17-20-33)18-21-34(27-12-7-8-15-30-27)29(36)23-10-5-4-6-11-23/h7-8,12-15,22-23H,3-6,9-11,16-21H2,1-2H3,(H,31,35)
InChIKeySMODQVQFMFUFSX-UHFFFAOYSA-N
MW507.68 g/mol
LogP4.56
Rot. Bonds10

About N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide

N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide (PubChem CID 70238622) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
PubChem CID70238622
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC NameN-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
SMILESCCCC(=O)Nc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccn3)CC2)c(OC)c1
InChIInChI=1S/C29H41N5O3/c1-3-9-28(35)31-24-13-14-25(26(22-24)37-2)33-19-16-32(17-20-33)18-21-34(27-12-7-8-15-30-27)29(36)23-10-5-4-6-11-23/h7-8,12-15,22-23H,3-6,9-11,16-21H2,1-2H3,(H,31,35)
InChIKeySMODQVQFMFUFSX-UHFFFAOYSA-N
XLogP4.56
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[2-[cyclohexanecarbonyl(pyridin-2-yl)amino]ethyl]piperazin-1-yl]phenyl] sulfite
CID 10344749
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 10623523
N-(6-iodo-2-pyridinyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 10325198
N-[2-[(3R)-3-(2-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide
CID 67628614
1,2,2,3,3,4,4,5,5,6,6-undecadeuterio-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 71752990
N-[2-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 70145702
N-(2-piperazin-1-ylethyl)-N-pyridin-2-ylcyclohexanecarboxamide
CID 23170136
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-N-pyridin-2-ylcyclohexanecarboxamide
CID 23290924
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]-N-pyridin-2-ylcyclohexanecarboxamide
CID 609668
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-[2-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 22458201
1-(hydroxymethyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexane-1-carboxamide
CID 140642007
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-N-pyridin-2-ylbenzamide
CID 10365405

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The IUPAC name of N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide (CID 70238622) is N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The canonical SMILES for N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide is CCCC(=O)Nc1ccc(N2CCN(CCN(C(=O)C3CCCCC3)c3ccccn3)CC2)c(OC)c1.
What is the InChIKey of N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
The InChIKey is SMODQVQFMFUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-3-9-28(35)31-24-13-14-25(26(22-24)37-2)33-19-16-32(17-20-33)18-21-34(27-12-7-8-15-30-27)29(36)23-10-5-4-6-11-23/h7-8,12-15,22-23H,3-6,9-11,16-21H2,1-2H3,(H,31,35).
What are the key properties of N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide?
N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide has a molecular weight of 507.68 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(butanoylamino)-2-methoxyphenyl]piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide is sourced from PubChem (CID 70238622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).