2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide

C26H37ClN2O — CID 71584046

IUPAC2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H37ClN2O/c1-4-7-8-9-10-19-29(26(30)20-22-11-15-24(27)16-12-22)21-23-13-17-25(18-14-23)28(5-2)6-3/h11-18H,4-10,19-21H2,1-3H3
InChIKeySUVVWCXWXQTODK-UHFFFAOYSA-N
MW429.05 g/mol
LogP6.73
Rot. Bonds13

About 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide

2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide (PubChem CID 71584046) has the molecular formula C26H37ClN2O and a molecular weight of 429.05 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide
PubChem CID71584046
Molecular FormulaC26H37ClN2O
Molecular Weight429.05 g/mol
Exact Mass428.26
IUPAC Name2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide
SMILESCCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C26H37ClN2O/c1-4-7-8-9-10-19-29(26(30)20-22-11-15-24(27)16-12-22)21-23-13-17-25(18-14-23)28(5-2)6-3/h11-18H,4-10,19-21H2,1-3H3
InChIKeySUVVWCXWXQTODK-UHFFFAOYSA-N
XLogP6.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.05
LogP ≤ 56.73
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 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide (CID 71584046) is 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide is CCCCCCCN(Cc1ccc(N(CC)CC)cc1)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide?
The InChIKey is SUVVWCXWXQTODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O/c1-4-7-8-9-10-19-29(26(30)20-22-11-15-24(27)16-12-22)21-23-13-17-25(18-14-23)28(5-2)6-3/h11-18H,4-10,19-21H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide?
2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide has a molecular weight of 429.05 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-N-heptylacetamide is sourced from PubChem (CID 71584046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).