4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide

C19H26ClN3O4 — CID 35935432

IUPAC4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC1CCC(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)CC1
InChIInChI=1S/C19H26ClN3O4/c1-11(2)17(19(25)21-14-7-4-12(3)5-8-14)22-18(24)13-6-9-15(20)16(10-13)23(26)27/h6,9-12,14,17H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,24)/t12?,14?,17-/m0/s1
InChIKeyXHNCUOTXSWZLFB-AJUCZRQESA-N
MW395.89 g/mol
LogP3.70
Rot. Bonds6

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

4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 35935432) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID35935432
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC1CCC(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)CC1
InChIInChI=1S/C19H26ClN3O4/c1-11(2)17(19(25)21-14-7-4-12(3)5-8-14)22-18(24)13-6-9-15(20)16(10-13)23(26)27/h6,9-12,14,17H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,24)/t12?,14?,17-/m0/s1
InChIKeyXHNCUOTXSWZLFB-AJUCZRQESA-N
XLogP3.70
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.70
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-[3-methyl-1-(3-methylbutylamino)-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide (CID 35935432) is 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide is CC1CCC(NC(=O)[C@@H](NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C(C)C)CC1.
What is the InChIKey of 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is XHNCUOTXSWZLFB-AJUCZRQESA-N. The full InChI is InChI=1S/C19H26ClN3O4/c1-11(2)17(19(25)21-14-7-4-12(3)5-8-14)22-18(24)13-6-9-15(20)16(10-13)23(26)27/h6,9-12,14,17H,4-5,7-8H2,1-3H3,(H,21,25)(H,22,24)/t12?,14?,17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 395.89 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 35935432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).