N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride

C20H31ClN4O3 — CID 119575637

IUPACN-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)NC(C)(CN)C3CC3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C20H30N4O3.ClH/c1-13-8-14(2)11-23(10-13)17-7-4-15(9-18(17)24(26)27)19(25)22-20(3,12-21)16-5-6-16;/h4,7,9,13-14,16H,5-6,8,10-12,21H2,1-3H3,(H,22,25);1H
InChIKeyMCLMAUCKVBIAHZ-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.36
Rot. Bonds6

About N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride

N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride (PubChem CID 119575637) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
PubChem CID119575637
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC NameN-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
SMILESCC1CC(C)CN(c2ccc(C(=O)NC(C)(CN)C3CC3)cc2[N+](=O)[O-])C1.Cl
InChIInChI=1S/C20H30N4O3.ClH/c1-13-8-14(2)11-23(10-13)17-7-4-15(9-18(17)24(26)27)19(25)22-20(3,12-21)16-5-6-16;/h4,7,9,13-14,16H,5-6,8,10-12,21H2,1-3H3,(H,22,25);1H
InChIKeyMCLMAUCKVBIAHZ-UHFFFAOYSA-N
XLogP3.36
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119572335
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
N-(1-amino-2-cyclopropylpropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737293
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
(3-aminopiperidin-1-yl)-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119381387
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122106972
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563649
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-(1-amino-2-cyclopropylpropan-2-yl)naphthalene-2-carboxamide;hydrochloride
CID 119575617
N-(1-amino-2-cyclopropylpropan-2-yl)-3,4-dimethylbenzamide
CID 81485410
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride (CID 119575637) is N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride is CC1CC(C)CN(c2ccc(C(=O)NC(C)(CN)C3CC3)cc2[N+](=O)[O-])C1.Cl.
What is the InChIKey of N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
The InChIKey is MCLMAUCKVBIAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.ClH/c1-13-8-14(2)11-23(10-13)17-7-4-15(9-18(17)24(26)27)19(25)22-20(3,12-21)16-5-6-16;/h4,7,9,13-14,16H,5-6,8,10-12,21H2,1-3H3,(H,22,25);1H.
What are the key properties of N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride?
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride has a molecular weight of 410.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-cyclopropylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119575637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).