N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide

C25H42N2O — CID 71584048

IUPACN-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C25H42N2O/c1-4-7-8-9-13-20-27(25(28)23-14-11-10-12-15-23)21-22-16-18-24(19-17-22)26(5-2)6-3/h16-19,23H,4-15,20-21H2,1-3H3
InChIKeyQZJQFFWTQISVCU-UHFFFAOYSA-N
MW386.62 g/mol
LogP6.41
Rot. Bonds12

About N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide

N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide (PubChem CID 71584048) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide
PubChem CID71584048
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1
InChIInChI=1S/C25H42N2O/c1-4-7-8-9-13-20-27(25(28)23-14-11-10-12-15-23)21-22-16-18-24(19-17-22)26(5-2)6-3/h16-19,23H,4-15,20-21H2,1-3H3
InChIKeyQZJQFFWTQISVCU-UHFFFAOYSA-N
XLogP6.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide (CID 71584048) is N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)C1CCCCC1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide?
The InChIKey is QZJQFFWTQISVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O/c1-4-7-8-9-13-20-27(25(28)23-14-11-10-12-15-23)21-22-16-18-24(19-17-22)26(5-2)6-3/h16-19,23H,4-15,20-21H2,1-3H3.
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide?
N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide has a molecular weight of 386.62 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-N-heptylcyclohexanecarboxamide is sourced from PubChem (CID 71584048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).