3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide

C23H28N6O3 — CID 18318220

IUPAC3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H28N6O3/c1-16(24)28-12-9-20(10-13-28)32-22-8-7-19(15-21(22)29(30)31)27-11-3-5-17-4-2-6-18(14-17)23(25)26/h2-8,14-15,20,24,27H,9-13H2,1H3,(H3,25,26)/b5-3+,24-16+
InChIKeyYNYVXZDENRCRMJ-WAHZRSDSSA-N
MW436.52 g/mol
LogP3.84
Rot. Bonds8

About 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide

3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide (PubChem CID 18318220) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide
PubChem CID18318220
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H28N6O3/c1-16(24)28-12-9-20(10-13-28)32-22-8-7-19(15-21(22)29(30)31)27-11-3-5-17-4-2-6-18(14-17)23(25)26/h2-8,14-15,20,24,27H,9-13H2,1H3,(H3,25,26)/b5-3+,24-16+
InChIKeyYNYVXZDENRCRMJ-WAHZRSDSSA-N
XLogP3.84
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

3-[3-[[4-(1-Ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide
CID 18318130
3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-nitro-phenylamino}-2-methyl-propenyl)-benzamidine
CID 9981197
7-({4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-3-nitro-phenylamino}-methyl)-naphthalene-2-carboxamidine
CID 44275257
3-(3-{4-[1-(1-Imino-ethyl)-piperidin-4-yloxy]-phenylamino}-propenyl)-benzamidine
CID 18318198
3-(3-{3-Fluoro-4-[1-(1-imino-ethyl)-piperidin-4-yloxy]-phenylamino}-propenyl)-benzamidine
CID 18318201
Dibenz(b,f)(1,4)oxazepine, 2-nitro-11-(1-piperazinyl)-
CID 210955
1'-benzyl-7-nitro-spiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
CID 49768203
1-[4-[(2-Methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]-4-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoxy]piperidine
CID 69632227
3-[3-[4-(1-Ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 73437150
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-1,3-dihydroimidazol-2-yl)methoxy]-3-nitrophenyl]piperidin-4-amine
CID 87924500
3-[3-[4-(1-Ethanimidoylpiperidin-4-yl)oxy-3,5-difluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 139942309
4-{{3,5-Bisnitrophenyl}[(4-ethoxyphenyl)imino]methyl}morpholine
CID 3114434

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide (CID 18318220) is 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=C/CNc2ccc(OC3CCN(/C(C)=N/[H])CC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide?
The InChIKey is YNYVXZDENRCRMJ-WAHZRSDSSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-16(24)28-12-9-20(10-13-28)32-22-8-7-19(15-21(22)29(30)31)27-11-3-5-17-4-2-6-18(14-17)23(25)26/h2-8,14-15,20,24,27H,9-13H2,1H3,(H3,25,26)/b5-3+,24-16+.
What are the key properties of 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide?
3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide has a molecular weight of 436.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 18318220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).