N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

C17H26N4O3 — CID 119998066

IUPACN-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)NCC(C)CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O3/c1-12-5-7-20(8-6-12)15-4-3-14(9-16(15)21(23)24)17(22)19-11-13(2)10-18/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3,(H,19,22)
InChIKeyMXDABSFNKUPZOH-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.16
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide

N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (PubChem CID 119998066) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
PubChem CID119998066
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
SMILESCC1CCN(c2ccc(C(=O)NCC(C)CN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O3/c1-12-5-7-20(8-6-12)15-4-3-14(9-16(15)21(23)24)17(22)19-11-13(2)10-18/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3,(H,19,22)
InChIKeyMXDABSFNKUPZOH-UHFFFAOYSA-N
XLogP2.16
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.16
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-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 95775169
methyl 3-methyl-2-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]pentanoate
CID 112791625
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 55388997
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide (CID 119998066) is N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is CC1CCN(c2ccc(C(=O)NCC(C)CN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
The InChIKey is MXDABSFNKUPZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12-5-7-20(8-6-12)15-4-3-14(9-16(15)21(23)24)17(22)19-11-13(2)10-18/h3-4,9,12-13H,5-8,10-11,18H2,1-2H3,(H,19,22).
What are the key properties of N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide?
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide has a molecular weight of 334.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 119998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).