N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride

C19H23ClN4O4 — CID 120506662

IUPACN-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H22N4O4.ClH/c1-12(11-20)21-19(25)15-7-5-4-6-14(15)18(24)13-8-9-16(22(2)3)17(10-13)23(26)27;/h4-10,12H,11,20H2,1-3H3,(H,21,25);1H/t12-;/m0./s1
InChIKeyZUPLNFQXXVKDAU-YDALLXLXSA-N
MW406.87 g/mol
LogP2.39
Rot. Bonds7

About N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride (PubChem CID 120506662) has the molecular formula C19H23ClN4O4 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
PubChem CID120506662
Molecular FormulaC19H23ClN4O4
Molecular Weight406.87 g/mol
Exact Mass406.14
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C19H22N4O4.ClH/c1-12(11-20)21-19(25)15-7-5-4-6-14(15)18(24)13-8-9-16(22(2)3)17(10-13)23(26)27;/h4-10,12H,11,20H2,1-3H3,(H,21,25);1H/t12-;/m0./s1
InChIKeyZUPLNFQXXVKDAU-YDALLXLXSA-N
XLogP2.39
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55546853
N-(3-aminobutyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride
CID 119495478
N-(dicyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 55547192
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-phenylmethoxybenzamide
CID 32581309
N-(cyclopropylmethyl)-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide
CID 34832562
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505274
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 55546508
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 55596255
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]benzamide
CID 55869932
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(thiophen-3-ylmethyl)benzamide
CID 55689206
2-[4-(dimethylamino)-3-nitrobenzoyl]-N-(5-fluoro-2-methylphenyl)benzamide
CID 52561481

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride (CID 120506662) is N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride is C[C@@H](CN)NC(=O)c1ccccc1C(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
The InChIKey is ZUPLNFQXXVKDAU-YDALLXLXSA-N. The full InChI is InChI=1S/C19H22N4O4.ClH/c1-12(11-20)21-19(25)15-7-5-4-6-14(15)18(24)13-8-9-16(22(2)3)17(10-13)23(26)27;/h4-10,12H,11,20H2,1-3H3,(H,21,25);1H/t12-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride has a molecular weight of 406.87 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-[4-(dimethylamino)-3-nitrobenzoyl]benzamide;hydrochloride is sourced from PubChem (CID 120506662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).