N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide

C29H32ClN3O5 — CID 122437309

IUPACN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N(c2ccc(C(C)C)cc2)C(C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H32ClN3O5/c1-18(2)19-9-13-22(14-10-19)32(28(35)24-17-23(38-6)15-16-25(24)33(36)37)26(27(34)31-29(3,4)5)20-7-11-21(30)12-8-20/h7-18,26H,1-6H3,(H,31,34)
InChIKeyWXVGHPLEUUXLSP-UHFFFAOYSA-N
MW538.04 g/mol
LogP6.68
Rot. Bonds8

About N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide

N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 122437309) has the molecular formula C29H32ClN3O5 and a molecular weight of 538.04 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide
PubChem CID122437309
Molecular FormulaC29H32ClN3O5
Molecular Weight538.04 g/mol
Exact Mass537.20
IUPAC NameN-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N(c2ccc(C(C)C)cc2)C(C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C29H32ClN3O5/c1-18(2)19-9-13-22(14-10-19)32(28(35)24-17-23(38-6)15-16-25(24)33(36)37)26(27(34)31-29(3,4)5)20-7-11-21(30)12-8-20/h7-18,26H,1-6H3,(H,31,34)
InChIKeyWXVGHPLEUUXLSP-UHFFFAOYSA-N
XLogP6.68
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.04
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921
4-amino-5-N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179021
N-(4-chlorophenyl)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-nitrobenzamide
CID 154709281
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(4-chlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318728
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
2-amino-N-[1-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 61118306
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
2-(4-chlorophenoxy)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 2934377
(E)-N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707342
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
5-methoxy-2-nitro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 47848917
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide (CID 122437309) is N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide is COc1ccc([N+](=O)[O-])c(C(=O)N(c2ccc(C(C)C)cc2)C(C(=O)NC(C)(C)C)c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is WXVGHPLEUUXLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5/c1-18(2)19-9-13-22(14-10-19)32(28(35)24-17-23(38-6)15-16-25(24)33(36)37)26(27(34)31-29(3,4)5)20-7-11-21(30)12-8-20/h7-18,26H,1-6H3,(H,31,34).
What are the key properties of N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide?
N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 538.04 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-methoxy-2-nitro-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 122437309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).