N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide

C35H48ClNO2 — CID 42725519

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide
SMILESCCC(C)(C)c1ccc(OCCCCN(CC2CC3C=CC2C3)C(=O)c2ccc(Cl)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C35H48ClNO2/c1-7-34(3,4)29-15-18-32(31(23-29)35(5,6)8-2)39-20-10-9-19-37(24-28-22-25-11-12-27(28)21-25)33(38)26-13-16-30(36)17-14-26/h11-18,23,25,27-28H,7-10,19-22,24H2,1-6H3
InChIKeyGOZWVERAQMHFGN-UHFFFAOYSA-N
MW550.23 g/mol
LogP9.23
Rot. Bonds13

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide (PubChem CID 42725519) has the molecular formula C35H48ClNO2 and a molecular weight of 550.23 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide
PubChem CID42725519
Molecular FormulaC35H48ClNO2
Molecular Weight550.23 g/mol
Exact Mass549.34
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide
SMILESCCC(C)(C)c1ccc(OCCCCN(CC2CC3C=CC2C3)C(=O)c2ccc(Cl)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C35H48ClNO2/c1-7-34(3,4)29-15-18-32(31(23-29)35(5,6)8-2)39-20-10-9-19-37(24-28-22-25-11-12-27(28)21-25)33(38)26-13-16-30(36)17-14-26/h11-18,23,25,27-28H,7-10,19-22,24H2,1-6H3
InChIKeyGOZWVERAQMHFGN-UHFFFAOYSA-N
XLogP9.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.23
LogP ≤ 59.23
H-Bond Donors ≤ 50
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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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42697114
N-benzyl-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-chlorobenzamide
CID 42701072
N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
CID 42702324
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3-chlorophenyl)thiourea
CID 19650300
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea
CID 42703028
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-chlorophenyl)-N-hydroxybutanamide
CID 57239890

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide (CID 42725519) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide is CCC(C)(C)c1ccc(OCCCCN(CC2CC3C=CC2C3)C(=O)c2ccc(Cl)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide?
The InChIKey is GOZWVERAQMHFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClNO2/c1-7-34(3,4)29-15-18-32(31(23-29)35(5,6)8-2)39-20-10-9-19-37(24-28-22-25-11-12-27(28)21-25)33(38)26-13-16-30(36)17-14-26/h11-18,23,25,27-28H,7-10,19-22,24H2,1-6H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide has a molecular weight of 550.23 g/mol, XLogP of 9.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide is sourced from PubChem (CID 42725519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).