N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide

C34H43ClN2O4 — CID 42702324

IUPACN-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
SMILESCCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(C)(C)CC)c1
InChIInChI=1S/C34H43ClN2O4/c1-7-33(3,4)26-16-19-31(29(22-26)34(5,6)8-2)41-21-13-12-20-36(24-25-14-10-9-11-15-25)32(38)28-18-17-27(37(39)40)23-30(28)35/h9-11,14-19,22-23H,7-8,12-13,20-21,24H2,1-6H3
InChIKeyUXHFUOWJQCILNM-UHFFFAOYSA-N
MW579.18 g/mol
LogP9.12
Rot. Bonds14

About N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide

N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide (PubChem CID 42702324) has the molecular formula C34H43ClN2O4 and a molecular weight of 579.18 g/mol. Its IUPAC name is N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
PubChem CID42702324
Molecular FormulaC34H43ClN2O4
Molecular Weight579.18 g/mol
Exact Mass578.29
IUPAC NameN-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide
SMILESCCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(C)(C)CC)c1
InChIInChI=1S/C34H43ClN2O4/c1-7-33(3,4)26-16-19-31(29(22-26)34(5,6)8-2)41-21-13-12-20-36(24-25-14-10-9-11-15-25)32(38)28-18-17-27(37(39)40)23-30(28)35/h9-11,14-19,22-23H,7-8,12-13,20-21,24H2,1-6H3
InChIKeyUXHFUOWJQCILNM-UHFFFAOYSA-N
XLogP9.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.18
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
N-benzyl-2-chloro-N-(cyclobutylmethyl)-4-nitrobenzamide
CID 60584220
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-N-[(2-fluorophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42697114
N-benzyl-2-chloro-4-nitro-N-[3-[(2-oxochromen-4-yl)amino]propyl]benzamide
CID 30343232
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42761784
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzamide
CID 42725519
[3-[[(2-chloro-4-nitrobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4181321
2-chloro-N-(2-cyanoethyl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 134013347
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-fluorophenyl)-1-[(3-methylthiophen-2-yl)methyl]urea
CID 42703028
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
CID 19681044

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide (CID 42702324) is N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide is CCC(C)(C)c1ccc(OCCCCN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(C)(C)CC)c1.
What is the InChIKey of N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide?
The InChIKey is UXHFUOWJQCILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN2O4/c1-7-33(3,4)26-16-19-31(29(22-26)34(5,6)8-2)41-21-13-12-20-36(24-25-14-10-9-11-15-25)32(38)28-18-17-27(37(39)40)23-30(28)35/h9-11,14-19,22-23H,7-8,12-13,20-21,24H2,1-6H3.
What are the key properties of N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide?
N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide has a molecular weight of 579.18 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 42702324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).