4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

C16H22N4O3 — CID 31098173

IUPAC4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O3/c1-19-8-6-13(7-9-19)18-16(21)11-2-5-14(17-12-3-4-12)15(10-11)20(22)23/h2,5,10,12-13,17H,3-4,6-9H2,1H3,(H,18,21)
InChIKeyRAOXTUOUPCDSJI-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.99
Rot. Bonds5

About 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (PubChem CID 31098173) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
PubChem CID31098173
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
SMILESCN1CCC(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H22N4O3/c1-19-8-6-13(7-9-19)18-16(21)11-2-5-14(17-12-3-4-12)15(10-11)20(22)23/h2,5,10,12-13,17H,3-4,6-9H2,1H3,(H,18,21)
InChIKeyRAOXTUOUPCDSJI-UHFFFAOYSA-N
XLogP1.99
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.99
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

4-(cyclopropylamino)-N-(1-cyclopropylpiperidin-4-yl)-3-nitrobenzamide
CID 26131147
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
N-[3-(azepan-1-yl)propyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 27032497
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
CID 122157101

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (CID 31098173) is 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is CN1CCC(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
The InChIKey is RAOXTUOUPCDSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-19-8-6-13(7-9-19)18-16(21)11-2-5-14(17-12-3-4-12)15(10-11)20(22)23/h2,5,10,12-13,17H,3-4,6-9H2,1H3,(H,18,21).
What are the key properties of 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide has a molecular weight of 318.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 31098173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).