N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide

C34H54N2O — CID 11519048

IUPACN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCC#Cc1cccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(CCC(C)C)CC2)c1
InChIInChI=1S/C34H54N2O/c1-5-7-9-12-29-16-18-32(19-17-29)34(37)36(33-21-24-35(25-22-33)23-20-28(3)4)27-31-15-11-14-30(26-31)13-10-8-6-2/h11,14-15,26,28-29,32-33H,5-9,12,16-25,27H2,1-4H3
InChIKeyHEPRJNOZZHNGFM-UHFFFAOYSA-N
MW506.82 g/mol
LogP8.06
Rot. Bonds12

About N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide

N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 11519048) has the molecular formula C34H54N2O and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID11519048
Molecular FormulaC34H54N2O
Molecular Weight506.82 g/mol
Exact Mass506.42
IUPAC NameN-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCC#Cc1cccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(CCC(C)C)CC2)c1
InChIInChI=1S/C34H54N2O/c1-5-7-9-12-29-16-18-32(19-17-29)34(37)36(33-21-24-35(25-22-33)23-20-28(3)4)27-31-15-11-14-30(26-31)13-10-8-6-2/h11,14-15,26,28-29,32-33H,5-9,12,16-25,27H2,1-4H3
InChIKeyHEPRJNOZZHNGFM-UHFFFAOYSA-N
XLogP8.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide (CID 11519048) is N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide is CCCC#Cc1cccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(CCC(C)C)CC2)c1.
What is the InChIKey of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HEPRJNOZZHNGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O/c1-5-7-9-12-29-16-18-32(19-17-29)34(37)36(33-21-24-35(25-22-33)23-20-28(3)4)27-31-15-11-14-30(26-31)13-10-8-6-2/h11,14-15,26,28-29,32-33H,5-9,12,16-25,27H2,1-4H3.
What are the key properties of N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 506.82 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentyl-N-[(3-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11519048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).