2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride

C16H24Cl2N4O4 — CID 119507952

IUPAC2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
SMILESCCNCCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl
InChIInChI=1S/C16H23ClN4O4.ClH/c1-4-18-7-8-19-16(23)14(10(2)3)20-15(22)12-6-5-11(21(24)25)9-13(12)17;/h5-6,9-10,14,18H,4,7-8H2,1-3H3,(H,19,23)(H,20,22);1H
InChIKeyXHGUMDIQLOMCND-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.15
Rot. Bonds9

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

2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride (PubChem CID 119507952) has the molecular formula C16H24Cl2N4O4 and a molecular weight of 407.30 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
PubChem CID119507952
Molecular FormulaC16H24Cl2N4O4
Molecular Weight407.30 g/mol
Exact Mass406.12
IUPAC Name2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
SMILESCCNCCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl
InChIInChI=1S/C16H23ClN4O4.ClH/c1-4-18-7-8-19-16(23)14(10(2)3)20-15(22)12-6-5-11(21(24)25)9-13(12)17;/h5-6,9-10,14,18H,4,7-8H2,1-3H3,(H,19,23)(H,20,22);1H
InChIKeyXHGUMDIQLOMCND-UHFFFAOYSA-N
XLogP2.15
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112790959
3-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-2,2-dimethylpropanoic acid
CID 119249634
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride (CID 119507952) is 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride is CCNCCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl.
What is the InChIKey of 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride?
The InChIKey is XHGUMDIQLOMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O4.ClH/c1-4-18-7-8-19-16(23)14(10(2)3)20-15(22)12-6-5-11(21(24)25)9-13(12)17;/h5-6,9-10,14,18H,4,7-8H2,1-3H3,(H,19,23)(H,20,22);1H.
What are the key properties of 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride?
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride has a molecular weight of 407.30 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119507952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).