2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide

C21H26N6O — CID 143447677

IUPAC2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide
SMILESN#C/C=C/N=C(\N)C(=O)Nc1ccc(C2CCNCC2)nc1C1=CCCCC1
InChIInChI=1S/C21H26N6O/c22-11-4-12-25-20(23)21(28)27-18-8-7-17(15-9-13-24-14-10-15)26-19(18)16-5-2-1-3-6-16/h4-5,7-8,12,15,24H,1-3,6,9-10,13-14H2,(H2,23,25)(H,27,28)/b12-4+
InChIKeyJLOKYFFKEXJJGM-UUILKARUSA-N
MW378.48 g/mol
LogP2.84
Rot. Bonds4

About 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide

2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide (PubChem CID 143447677) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide
PubChem CID143447677
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide
SMILESN#C/C=C/N=C(\N)C(=O)Nc1ccc(C2CCNCC2)nc1C1=CCCCC1
InChIInChI=1S/C21H26N6O/c22-11-4-12-25-20(23)21(28)27-18-8-7-17(15-9-13-24-14-10-15)26-19(18)16-5-2-1-3-6-16/h4-5,7-8,12,15,24H,1-3,6,9-10,13-14H2,(H2,23,25)(H,27,28)/b12-4+
InChIKeyJLOKYFFKEXJJGM-UUILKARUSA-N
XLogP2.84
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide?
The IUPAC name of 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide (CID 143447677) is 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide.
What is the SMILES notation for 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide?
The canonical SMILES for 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide is N#C/C=C/N=C(\N)C(=O)Nc1ccc(C2CCNCC2)nc1C1=CCCCC1.
What is the InChIKey of 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide?
The InChIKey is JLOKYFFKEXJJGM-UUILKARUSA-N. The full InChI is InChI=1S/C21H26N6O/c22-11-4-12-25-20(23)21(28)27-18-8-7-17(15-9-13-24-14-10-15)26-19(18)16-5-2-1-3-6-16/h4-5,7-8,12,15,24H,1-3,6,9-10,13-14H2,(H2,23,25)(H,27,28)/b12-4+.
What are the key properties of 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide?
2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(E)-2-cyanoethenyl]imino-N-[2-(cyclohexen-1-yl)-6-piperidin-4-yl-3-pyridinyl]acetamide is sourced from PubChem (CID 143447677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).