N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide

C33H48N4O — CID 11533664

IUPACN-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCC#Cc1ccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C33H48N4O/c1-3-5-7-9-27-11-13-29(14-12-27)24-37(32-19-21-36(22-20-32)25-31-23-34-26-35-31)33(38)30-17-15-28(16-18-30)10-8-6-4-2/h11-14,23,26,28,30,32H,3-6,8,10,15-22,24-25H2,1-2H3,(H,34,35)
InChIKeySLKGCLKKMMVVID-UHFFFAOYSA-N
MW516.77 g/mol
LogP6.94
Rot. Bonds11

About N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide

N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 11533664) has the molecular formula C33H48N4O and a molecular weight of 516.77 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID11533664
Molecular FormulaC33H48N4O
Molecular Weight516.77 g/mol
Exact Mass516.38
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide
SMILESCCCC#Cc1ccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C33H48N4O/c1-3-5-7-9-27-11-13-29(14-12-27)24-37(32-19-21-36(22-20-32)25-31-23-34-26-35-31)33(38)30-17-15-28(16-18-30)10-8-6-4-2/h11-14,23,26,28,30,32H,3-6,8,10,15-22,24-25H2,1-2H3,(H,34,35)
InChIKeySLKGCLKKMMVVID-UHFFFAOYSA-N
XLogP6.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide (CID 11533664) is N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide is CCCC#Cc1ccc(CN(C(=O)C2CCC(CCCCC)CC2)C2CCN(Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is SLKGCLKKMMVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O/c1-3-5-7-9-27-11-13-29(14-12-27)24-37(32-19-21-36(22-20-32)25-31-23-34-26-35-31)33(38)30-17-15-28(16-18-30)10-8-6-4-2/h11-14,23,26,28,30,32H,3-6,8,10,15-22,24-25H2,1-2H3,(H,34,35).
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide?
N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 516.77 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-pentyl-N-[(4-pent-1-ynylphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11533664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).