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

C14H18ClN3O5 — CID 51148969

IUPAC2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCON(C)C(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C14H18ClN3O5/c1-8(2)12(14(20)17(3)23-4)16-13(19)10-6-5-9(18(21)22)7-11(10)15/h5-8,12H,1-4H3,(H,16,19)
InChIKeyONMITLGJFGQBRY-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.02
Rot. Bonds6

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

2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (PubChem CID 51148969) has the molecular formula C14H18ClN3O5 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
PubChem CID51148969
Molecular FormulaC14H18ClN3O5
Molecular Weight343.77 g/mol
Exact Mass343.09
IUPAC Name2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
SMILESCON(C)C(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C
InChIInChI=1S/C14H18ClN3O5/c1-8(2)12(14(20)17(3)23-4)16-13(19)10-6-5-9(18(21)22)7-11(10)15/h5-8,12H,1-4H3,(H,16,19)
InChIKeyONMITLGJFGQBRY-UHFFFAOYSA-N
XLogP2.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.02
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

2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-[(2R)-3-methyl-1-[methyl(thiophen-3-ylmethyl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51923694
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55936923
2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55942605
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
2-chloro-N-[(2R)-3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 31845013
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide (CID 51148969) is 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is CON(C)C(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
The InChIKey is ONMITLGJFGQBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O5/c1-8(2)12(14(20)17(3)23-4)16-13(19)10-6-5-9(18(21)22)7-11(10)15/h5-8,12H,1-4H3,(H,16,19).
What are the key properties of 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide?
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide has a molecular weight of 343.77 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 51148969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).