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

C16H24Cl2N4O4 — CID 119498130

IUPACN-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCC(N)CCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl
InChIInChI=1S/C16H23ClN4O4.ClH/c1-9(2)14(16(23)19-7-6-10(3)18)20-15(22)12-5-4-11(21(24)25)8-13(12)17;/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,23)(H,20,22);1H
InChIKeyNQJZJBIEVXHJQT-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.28
Rot. Bonds8

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

N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride (PubChem CID 119498130) has the molecular formula C16H24Cl2N4O4 and a molecular weight of 407.30 g/mol. Its IUPAC name is N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
PubChem CID119498130
Molecular FormulaC16H24Cl2N4O4
Molecular Weight407.30 g/mol
Exact Mass406.12
IUPAC NameN-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCC(N)CCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl
InChIInChI=1S/C16H23ClN4O4.ClH/c1-9(2)14(16(23)19-7-6-10(3)18)20-15(22)12-5-4-11(21(24)25)8-13(12)17;/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,23)(H,20,22);1H
InChIKeyNQJZJBIEVXHJQT-UHFFFAOYSA-N
XLogP2.28
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
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

N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide;hydrochloride
CID 119507952
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
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-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753
2-chloro-N-[3-methyl-1-[2-(4-nitroanilino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 84976342
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-[3-methyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 56544340
2-chloro-N-[3-methyl-1-(1-naphthalen-1-ylethylamino)-1-oxobutan-2-yl]-4-nitrobenzamide
CID 112765745
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2,4-dichloro-N-[1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42908907

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride (CID 119498130) is N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride is CC(N)CCNC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(C)C.Cl.
What is the InChIKey of N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride?
The InChIKey is NQJZJBIEVXHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O4.ClH/c1-9(2)14(16(23)19-7-6-10(3)18)20-15(22)12-5-4-11(21(24)25)8-13(12)17;/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,23)(H,20,22);1H.
What are the key properties of N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride?
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride has a molecular weight of 407.30 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119498130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).