(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine

C22H29N3 — CID 129298525

IUPAC(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine
SMILES[H]/N=C/C(=C)C(=C)Nc1cc2c(cc1N1CCCCC1)C[C@@](C)(C=C)C2
InChIInChI=1S/C22H29N3/c1-5-22(4)13-18-11-20(24-17(3)16(2)15-23)21(12-19(18)14-22)25-9-7-6-8-10-25/h5,11-12,15,23-24H,1-3,6-10,13-14H2,4H3/b23-15+/t22-/m0/s1
InChIKeyHPBBVVSUWXZZPM-GQBVICOWSA-N
MW335.50 g/mol
LogP5.10
Rot. Bonds6

About (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine

(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine (PubChem CID 129298525) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine.

Molecular Properties

Compound Name(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine
PubChem CID129298525
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC Name(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine
SMILES[H]/N=C/C(=C)C(=C)Nc1cc2c(cc1N1CCCCC1)C[C@@](C)(C=C)C2
InChIInChI=1S/C22H29N3/c1-5-22(4)13-18-11-20(24-17(3)16(2)15-23)21(12-19(18)14-22)25-9-7-6-8-10-25/h5,11-12,15,23-24H,1-3,6-10,13-14H2,4H3/b23-15+/t22-/m0/s1
InChIKeyHPBBVVSUWXZZPM-GQBVICOWSA-N
XLogP5.10
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.50
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine?
The IUPAC name of (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine (CID 129298525) is (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine.
What is the SMILES notation for (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine?
The canonical SMILES for (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine is [H]/N=C/C(=C)C(=C)Nc1cc2c(cc1N1CCCCC1)C[C@@](C)(C=C)C2.
What is the InChIKey of (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine?
The InChIKey is HPBBVVSUWXZZPM-GQBVICOWSA-N. The full InChI is InChI=1S/C22H29N3/c1-5-22(4)13-18-11-20(24-17(3)16(2)15-23)21(12-19(18)14-22)25-9-7-6-8-10-25/h5,11-12,15,23-24H,1-3,6-10,13-14H2,4H3/b23-15+/t22-/m0/s1.
What are the key properties of (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine?
(2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine has a molecular weight of 335.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethenyl-N-(3-methanimidoylbuta-1,3-dien-2-yl)-2-methyl-6-piperidin-1-yl-1,3-dihydroinden-5-amine is sourced from PubChem (CID 129298525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).