N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine

C21H31N3 — CID 129276651

IUPACN-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine
SMILESC=C/C=C(\C=C1/CC=C(C(=C)NC2CCC(C)CC2)C=N1)N(C)C
InChIInChI=1S/C21H31N3/c1-6-7-21(24(4)5)14-20-13-10-18(15-22-20)17(3)23-19-11-8-16(2)9-12-19/h6-7,10,14-16,19,23H,1,3,8-9,11-13H2,2,4-5H3/b20-14+,21-7+
InChIKeyQCXWBOFTTCEXOK-CSCUJLKPSA-N
MW325.50 g/mol
LogP4.58
Rot. Bonds6

About N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine

N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine (PubChem CID 129276651) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine
PubChem CID129276651
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC NameN-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine
SMILESC=C/C=C(\C=C1/CC=C(C(=C)NC2CCC(C)CC2)C=N1)N(C)C
InChIInChI=1S/C21H31N3/c1-6-7-21(24(4)5)14-20-13-10-18(15-22-20)17(3)23-19-11-8-16(2)9-12-19/h6-7,10,14-16,19,23H,1,3,8-9,11-13H2,2,4-5H3/b20-14+,21-7+
InChIKeyQCXWBOFTTCEXOK-CSCUJLKPSA-N
XLogP4.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine (CID 129276651) is N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine is C=C/C=C(\C=C1/CC=C(C(=C)NC2CCC(C)CC2)C=N1)N(C)C.
What is the InChIKey of N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine?
The InChIKey is QCXWBOFTTCEXOK-CSCUJLKPSA-N. The full InChI is InChI=1S/C21H31N3/c1-6-7-21(24(4)5)14-20-13-10-18(15-22-20)17(3)23-19-11-8-16(2)9-12-19/h6-7,10,14-16,19,23H,1,3,8-9,11-13H2,2,4-5H3/b20-14+,21-7+.
What are the key properties of N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine?
N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine has a molecular weight of 325.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(2E)-2-(dimethylamino)penta-2,4-dienylidene]-3H-pyridin-5-yl]ethenyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 129276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).