4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide

C17H24ClN3O4 — CID 18162123

IUPAC4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)CCNC(=O)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C17H24ClN3O4/c1-10(2)7-8-19-17(23)15(11(3)4)20-16(22)12-5-6-13(18)14(9-12)21(24)25/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyCQCCKFSMYMECSQ-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.16
Rot. Bonds8

About 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 18162123) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID18162123
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)CCNC(=O)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C17H24ClN3O4/c1-10(2)7-8-19-17(23)15(11(3)4)20-16(22)12-5-6-13(18)14(9-12)21(24)25/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyCQCCKFSMYMECSQ-UHFFFAOYSA-N
XLogP3.16
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
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(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
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N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
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4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
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4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
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4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide (CID 18162123) is 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)CCNC(=O)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is CQCCKFSMYMECSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-10(2)7-8-19-17(23)15(11(3)4)20-16(22)12-5-6-13(18)14(9-12)21(24)25/h5-6,9-11,15H,7-8H2,1-4H3,(H,19,23)(H,20,22).
What are the key properties of 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 369.85 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 18162123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).