ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

C25H30N6O3 — CID 137256942

IUPACethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N\[H])N(C(=O)c2cccc(O)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C25H30N6O3/c1-17(26)34-24(28)18-5-3-7-20(15-18)29-12-9-23(27)31(21-10-13-30(2)14-11-21)25(33)19-6-4-8-22(32)16-19/h3-9,12,15-16,21,26-29,32H,10-11,13-14H2,1-2H3/b12-9-,26-17+,27-23-,28-24-
InChIKeyJRKUNCAZCIXXLW-CPAUTHDESA-N
MW462.55 g/mol
LogP3.87
Rot. Bonds6

About ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (PubChem CID 137256942) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
PubChem CID137256942
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nameethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N\[H])N(C(=O)c2cccc(O)c2)C2CCN(C)CC2)c1
InChIInChI=1S/C25H30N6O3/c1-17(26)34-24(28)18-5-3-7-20(15-18)29-12-9-23(27)31(21-10-13-30(2)14-11-21)25(33)19-6-4-8-22(32)16-19/h3-9,12,15-16,21,26-29,32H,10-11,13-14H2,1-2H3/b12-9-,26-17+,27-23-,28-24-
InChIKeyJRKUNCAZCIXXLW-CPAUTHDESA-N
XLogP3.87
TPSA136.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The IUPAC name of ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (CID 137256942) is ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The canonical SMILES for ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N\[H])N(C(=O)c2cccc(O)c2)C2CCN(C)CC2)c1.
What is the InChIKey of ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The InChIKey is JRKUNCAZCIXXLW-CPAUTHDESA-N. The full InChI is InChI=1S/C25H30N6O3/c1-17(26)34-24(28)18-5-3-7-20(15-18)29-12-9-23(27)31(21-10-13-30(2)14-11-21)25(33)19-6-4-8-22(32)16-19/h3-9,12,15-16,21,26-29,32H,10-11,13-14H2,1-2H3/b12-9-,26-17+,27-23-,28-24-.
What are the key properties of ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate has a molecular weight of 462.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[[(Z)-3-[(3-hydroxybenzoyl)-(1-methylpiperidin-4-yl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is sourced from PubChem (CID 137256942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).