N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide

C35H67N3O — CID 21266178

IUPACN-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNCC1CC=CCC1C(=O)N(C)CCCN1CCCCC1
InChIInChI=1S/C35H67N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-36-32-33-25-19-20-26-34(33)35(39)37(2)28-24-31-38-29-22-18-23-30-38/h19-20,33-34,36H,3-18,21-32H2,1-2H3
InChIKeyZHQRTQDJVQONAI-UHFFFAOYSA-N
MW545.94 g/mol
LogP8.75
Rot. Bonds24

About N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide

N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 21266178) has the molecular formula C35H67N3O and a molecular weight of 545.94 g/mol. Its IUPAC name is N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide
PubChem CID21266178
Molecular FormulaC35H67N3O
Molecular Weight545.94 g/mol
Exact Mass545.53
IUPAC NameN-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNCC1CC=CCC1C(=O)N(C)CCCN1CCCCC1
InChIInChI=1S/C35H67N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-36-32-33-25-19-20-26-34(33)35(39)37(2)28-24-31-38-29-22-18-23-30-38/h19-20,33-34,36H,3-18,21-32H2,1-2H3
InChIKeyZHQRTQDJVQONAI-UHFFFAOYSA-N
XLogP8.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide (CID 21266178) is N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCNCC1CC=CCC1C(=O)N(C)CCCN1CCCCC1.
What is the InChIKey of N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is ZHQRTQDJVQONAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-36-32-33-25-19-20-26-34(33)35(39)37(2)28-24-31-38-29-22-18-23-30-38/h19-20,33-34,36H,3-18,21-32H2,1-2H3.
What are the key properties of N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide?
N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 545.94 g/mol, XLogP of 8.75, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[(octadecylamino)methyl]-N-(3-piperidin-1-ylpropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).