4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium

C22H27N6O2+ — CID 163640643

IUPAC4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium
SMILES[H]/N=C(\C)C=C(C)[NH2+]c1ccc(C(=O)N2CCN(C(=O)Nc3cccnc3)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-16(23)14-17(2)25-19-7-5-18(6-8-19)21(29)27-10-12-28(13-11-27)22(30)26-20-4-3-9-24-15-20/h3-9,14-15,23,25H,10-13H2,1-2H3,(H,26,30)/p+1/b17-14?,23-16+
InChIKeyIDYVIWIRHIOYGX-FDAZBKMASA-O
MW407.50 g/mol
LogP2.21
Rot. Bonds5

About 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium

4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium (PubChem CID 163640643) has the molecular formula C22H27N6O2+ and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium.

Molecular Properties

Compound Name4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium
PubChem CID163640643
Molecular FormulaC22H27N6O2+
Molecular Weight407.50 g/mol
Exact Mass407.22
IUPAC Name4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium
SMILES[H]/N=C(\C)C=C(C)[NH2+]c1ccc(C(=O)N2CCN(C(=O)Nc3cccnc3)CC2)cc1
InChIInChI=1S/C22H26N6O2/c1-16(23)14-17(2)25-19-7-5-18(6-8-19)21(29)27-10-12-28(13-11-27)22(30)26-20-4-3-9-24-15-20/h3-9,14-15,23,25H,10-13H2,1-2H3,(H,26,30)/p+1/b17-14?,23-16+
InChIKeyIDYVIWIRHIOYGX-FDAZBKMASA-O
XLogP2.21
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 3370606
4-formyl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 110706402
4-[4-(2-cyclohexylethylamino)benzoyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 70997266
4-(bromomethylidene)-N-pyridin-3-ylpiperidine-1-carboxamide
CID 66883942
4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzenecarboximidamide
CID 18382168
4-pyridin-2-yl-N-pyridin-3-ylpiperazine-1-carboxamide
CID 18101774
4-(1-methyl-5-phenylpyrazole-3-carbonyl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 164898189
4-[6-[2-cyclohexylethyl(methyl)amino]pyridine-3-carbonyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 67313207
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 94646302
2-(4-acetylpiperazin-1-yl)-N-pyridin-3-ylbenzamide
CID 123428745
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
N-pyridin-3-yl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119055344

Frequently Asked Questions

What is the IUPAC name of 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium?
The IUPAC name of 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium (CID 163640643) is 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium.
What is the SMILES notation for 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium?
The canonical SMILES for 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium is [H]/N=C(\C)C=C(C)[NH2+]c1ccc(C(=O)N2CCN(C(=O)Nc3cccnc3)CC2)cc1.
What is the InChIKey of 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium?
The InChIKey is IDYVIWIRHIOYGX-FDAZBKMASA-O. The full InChI is InChI=1S/C22H26N6O2/c1-16(23)14-17(2)25-19-7-5-18(6-8-19)21(29)27-10-12-28(13-11-27)22(30)26-20-4-3-9-24-15-20/h3-9,14-15,23,25H,10-13H2,1-2H3,(H,26,30)/p+1/b17-14?,23-16+.
What are the key properties of 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium?
4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium has a molecular weight of 407.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminopent-2-en-2-yl-[4-[4-(pyridin-3-ylcarbamoyl)piperazine-1-carbonyl]phenyl]azanium is sourced from PubChem (CID 163640643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).