2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide

C18H19ClN2O3 — CID 43022165

IUPAC2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(2)10-17(13-6-4-3-5-7-13)20-18(22)15-9-8-14(21(23)24)11-16(15)19/h3-9,11-12,17H,10H2,1-2H3,(H,20,22)
InChIKeyYUZNQUNYDVGYKU-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.77
Rot. Bonds6

About 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide

2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide (PubChem CID 43022165) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
PubChem CID43022165
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
SMILESCC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-12(2)10-17(13-6-4-3-5-7-13)20-18(22)15-9-8-14(21(23)24)11-16(15)19/h3-9,11-12,17H,10H2,1-2H3,(H,20,22)
InChIKeyYUZNQUNYDVGYKU-UHFFFAOYSA-N
XLogP4.77
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
2-chloro-4-(methanesulfonamido)-N-(3-methyl-1-phenylbutyl)benzamide
CID 43877134
2-chloro-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-nitrobenzamide
CID 42933542
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
(3R)-3-[(2-chloro-4-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7300585
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide (CID 43022165) is 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide is CC(C)CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide?
The InChIKey is YUZNQUNYDVGYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12(2)10-17(13-6-4-3-5-7-13)20-18(22)15-9-8-14(21(23)24)11-16(15)19/h3-9,11-12,17H,10H2,1-2H3,(H,20,22).
What are the key properties of 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide?
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide has a molecular weight of 346.81 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 43022165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).