1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine

C18H29N3 — CID 155001968

IUPAC1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine
SMILESC=C(C)C(=C)/C=C\C1=C(CC)N(C(=C)N)C(CCN)CC1
InChIInChI=1S/C18H29N3/c1-6-18-16(8-7-14(4)13(2)3)9-10-17(11-12-19)21(18)15(5)20/h7-8,17H,2,4-6,9-12,19-20H2,1,3H3/b8-7-
InChIKeyKVVLSMOEKPRXQX-FPLPWBNLSA-N
MW287.45 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine

1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine (PubChem CID 155001968) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine
PubChem CID155001968
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine
SMILESC=C(C)C(=C)/C=C\C1=C(CC)N(C(=C)N)C(CCN)CC1
InChIInChI=1S/C18H29N3/c1-6-18-16(8-7-14(4)13(2)3)9-10-17(11-12-19)21(18)15(5)20/h7-8,17H,2,4-6,9-12,19-20H2,1,3H3/b8-7-
InChIKeyKVVLSMOEKPRXQX-FPLPWBNLSA-N
XLogP3.58
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
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 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine?
The IUPAC name of 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine (CID 155001968) is 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine.
What is the SMILES notation for 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine?
The canonical SMILES for 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine is C=C(C)C(=C)/C=C\C1=C(CC)N(C(=C)N)C(CCN)CC1.
What is the InChIKey of 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine?
The InChIKey is KVVLSMOEKPRXQX-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H29N3/c1-6-18-16(8-7-14(4)13(2)3)9-10-17(11-12-19)21(18)15(5)20/h7-8,17H,2,4-6,9-12,19-20H2,1,3H3/b8-7-.
What are the key properties of 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine?
1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine has a molecular weight of 287.45 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-6-ethyl-5-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-3,4-dihydro-2H-pyridin-1-yl]ethenamine is sourced from PubChem (CID 155001968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).