N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide

C29H35N3O — CID 23447951

IUPACN,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide
SMILESC=CCN1CCN(c2c(Cc3ccc(C(=O)N(CC)CC)cc3)ccc3ccccc23)CC1
InChIInChI=1S/C29H35N3O/c1-4-17-30-18-20-32(21-19-30)28-26(16-15-24-9-7-8-10-27(24)28)22-23-11-13-25(14-12-23)29(33)31(5-2)6-3/h4,7-16H,1,5-6,17-22H2,2-3H3
InChIKeyAHFWWCPOBDYAKS-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.22
Rot. Bonds8

About N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide

N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide (PubChem CID 23447951) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide
PubChem CID23447951
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC NameN,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide
SMILESC=CCN1CCN(c2c(Cc3ccc(C(=O)N(CC)CC)cc3)ccc3ccccc23)CC1
InChIInChI=1S/C29H35N3O/c1-4-17-30-18-20-32(21-19-30)28-26(16-15-24-9-7-8-10-27(24)28)22-23-11-13-25(14-12-23)29(33)31(5-2)6-3/h4,7-16H,1,5-6,17-22H2,2-3H3
InChIKeyAHFWWCPOBDYAKS-UHFFFAOYSA-N
XLogP5.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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SARS-CoV-2 PLpro Inhibitor, 8
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SARS-CoV-2 PLpro Inhibitor, 9
CID 156907158
Yqnkitkmolerfy-uhfffaoysa-
CID 10501415
N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]benzamide
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CID 1321088
Mls002703342
CID 262649
N-[1-(4-tert-butylbenzoyl)-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl]-N-phenylacetamide
CID 2835229
1-(1-Naphthoyl)-1,2,3,4-tetrahydroquinoline
CID 593315
N-[2-(4-benzoylpiperazin-1-yl)-5-phenylphenyl]naphthalene-1-carboxamide
CID 11613176
N-{2-[4-(5-aminopentyl)piperazin-1-yl]-5-phenylphenyl}naphthalene-1-carboxamide
CID 11620172

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide (CID 23447951) is N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide is C=CCN1CCN(c2c(Cc3ccc(C(=O)N(CC)CC)cc3)ccc3ccccc23)CC1.
What is the InChIKey of N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide?
The InChIKey is AHFWWCPOBDYAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O/c1-4-17-30-18-20-32(21-19-30)28-26(16-15-24-9-7-8-10-27(24)28)22-23-11-13-25(14-12-23)29(33)31(5-2)6-3/h4,7-16H,1,5-6,17-22H2,2-3H3.
What are the key properties of N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide?
N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide has a molecular weight of 441.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[1-(4-prop-2-enylpiperazin-1-yl)naphthalen-2-yl]methyl]benzamide is sourced from PubChem (CID 23447951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).