N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide

C24H31ClN2O — CID 89390163

IUPACN-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide
SMILESC=C(C)CNCCCc1ccc(Cl)c(C(=O)NCC2=C=C3CCCC(C3)C2)c1
InChIInChI=1S/C24H31ClN2O/c1-17(2)15-26-10-4-7-18-8-9-23(25)22(14-18)24(28)27-16-21-12-19-5-3-6-20(11-19)13-21/h8-9,14,19,26H,1,3-7,10-12,15-16H2,2H3,(H,27,28)
InChIKeyWGMKJIXPIONHRQ-UHFFFAOYSA-N
MW398.98 g/mol
LogP5.21
Rot. Bonds9

About N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide

N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide (PubChem CID 89390163) has the molecular formula C24H31ClN2O and a molecular weight of 398.98 g/mol. Its IUPAC name is N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide
PubChem CID89390163
Molecular FormulaC24H31ClN2O
Molecular Weight398.98 g/mol
Exact Mass398.21
IUPAC NameN-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide
SMILESC=C(C)CNCCCc1ccc(Cl)c(C(=O)NCC2=C=C3CCCC(C3)C2)c1
InChIInChI=1S/C24H31ClN2O/c1-17(2)15-26-10-4-7-18-8-9-23(25)22(14-18)24(28)27-16-21-12-19-5-3-6-20(11-19)13-21/h8-9,14,19,26H,1,3-7,10-12,15-16H2,2H3,(H,27,28)
InChIKeyWGMKJIXPIONHRQ-UHFFFAOYSA-N
XLogP5.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.98
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide?
The IUPAC name of N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide (CID 89390163) is N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide.
What is the SMILES notation for N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide?
The canonical SMILES for N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide is C=C(C)CNCCCc1ccc(Cl)c(C(=O)NCC2=C=C3CCCC(C3)C2)c1.
What is the InChIKey of N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide?
The InChIKey is WGMKJIXPIONHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O/c1-17(2)15-26-10-4-7-18-8-9-23(25)22(14-18)24(28)27-16-21-12-19-5-3-6-20(11-19)13-21/h8-9,14,19,26H,1,3-7,10-12,15-16H2,2H3,(H,27,28).
What are the key properties of N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide?
N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide has a molecular weight of 398.98 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bicyclo[3.3.1]nona-1,2-dienylmethyl)-2-chloro-5-[3-(2-methylprop-2-enylamino)propyl]benzamide is sourced from PubChem (CID 89390163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).