4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide

C29H27N3O — CID 91313221

IUPAC4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide
SMILESCCNCc1ccc2c(CN(C)C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cccc2c1
InChIInChI=1S/C29H27N3O/c1-3-31-19-22-9-16-28-26(17-22)5-4-6-27(28)20-32(2)29(33)25-14-12-24(13-15-25)23-10-7-21(18-30)8-11-23/h4-17,31H,3,19-20H2,1-2H3
InChIKeyOWCLTXHRPNWOGE-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.76
Rot. Bonds7

About 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide

4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide (PubChem CID 91313221) has the molecular formula C29H27N3O and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide
PubChem CID91313221
Molecular FormulaC29H27N3O
Molecular Weight433.56 g/mol
Exact Mass433.22
IUPAC Name4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide
SMILESCCNCc1ccc2c(CN(C)C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cccc2c1
InChIInChI=1S/C29H27N3O/c1-3-31-19-22-9-16-28-26(17-22)5-4-6-27(28)20-32(2)29(33)25-14-12-24(13-15-25)23-10-7-21(18-30)8-11-23/h4-17,31H,3,19-20H2,1-2H3
InChIKeyOWCLTXHRPNWOGE-UHFFFAOYSA-N
XLogP5.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide (CID 91313221) is 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide is CCNCc1ccc2c(CN(C)C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)cccc2c1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide?
The InChIKey is OWCLTXHRPNWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O/c1-3-31-19-22-9-16-28-26(17-22)5-4-6-27(28)20-32(2)29(33)25-14-12-24(13-15-25)23-10-7-21(18-30)8-11-23/h4-17,31H,3,19-20H2,1-2H3.
What are the key properties of 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide?
4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[[6-(ethylaminomethyl)naphthalen-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 91313221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).