3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide

C15H21N4O3+ — CID 7102753

IUPAC3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
SMILESCCC[NH+]1CCC(=NNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O3/c1-2-8-18-9-6-13(7-10-18)16-17-15(20)12-4-3-5-14(11-12)19(21)22/h3-5,11H,2,6-10H2,1H3,(H,17,20)/p+1
InChIKeyKUFMKAOVPOKKHS-UHFFFAOYSA-O
MW305.36 g/mol
LogP0.77
Rot. Bonds5

About 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide

3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide (PubChem CID 7102753) has the molecular formula C15H21N4O3+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
PubChem CID7102753
Molecular FormulaC15H21N4O3+
Molecular Weight305.36 g/mol
Exact Mass305.16
IUPAC Name3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide
SMILESCCC[NH+]1CCC(=NNC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H20N4O3/c1-2-8-18-9-6-13(7-10-18)16-17-15(20)12-4-3-5-14(11-12)19(21)22/h3-5,11H,2,6-10H2,1H3,(H,17,20)/p+1
InChIKeyKUFMKAOVPOKKHS-UHFFFAOYSA-O
XLogP0.77
TPSA89.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
N-[(Z)-(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 6538181
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
1-(3-nitrophenyl)-3-piperidin-1-ium-1-ylpropan-1-one chloride
CID 11109325
N-[(Z)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]-3-nitrobenzamide
CID 6529446
3-nitro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327827
3-nitro-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 9370628
N'-(1-methyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)-3-nitrobenzohydrazide
CID 4745365

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide?
The IUPAC name of 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide (CID 7102753) is 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide.
What is the SMILES notation for 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide?
The canonical SMILES for 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide is CCC[NH+]1CCC(=NNC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide?
The InChIKey is KUFMKAOVPOKKHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3/c1-2-8-18-9-6-13(7-10-18)16-17-15(20)12-4-3-5-14(11-12)19(21)22/h3-5,11H,2,6-10H2,1H3,(H,17,20)/p+1.
What are the key properties of 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide?
3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide has a molecular weight of 305.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzamide is sourced from PubChem (CID 7102753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).