1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline

C29H35N3 — CID 142836349

About 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline

1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline (PubChem CID 142836349) has the molecular formula C29H35N3 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline.

Molecular Properties

• Compound Name: 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline
• PubChem CID: 142836349
• Molecular Formula: C29H35N3
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.28
• IUPAC Name: 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline
• SMILES: CNCC1=CC=CC1.[H]/N=C(\C=C\c1cccc(C(=C)C)c1)c1c(N)ccc(C=C)c1CC
• InChI: InChI=1S/C22H24N2.C7H11N/c1-5-17-11-13-21(24)22(19(17)6-2)20(23)12-10-16-8-7-9-18(14-16)15(3)4;1-8-6-7-4-2-3-5-7/h5,7-14,23H,1,3,6,24H2,2,4H3;2-4,8H,5-6H2,1H3/b12-10+,23-20+
• InChIKey: IZUMGGUAFZREKC-KDUOEHFHSA-N
• XLogP: 6.68
• TPSA: 61.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline?

The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline (CID 142836349) is 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline.

What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline?

The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline is CNCC1=CC=CC1.[H]/N=C(\C=C\c1cccc(C(=C)C)c1)c1c(N)ccc(C=C)c1CC.

What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline?

The InChIKey is IZUMGGUAFZREKC-KDUOEHFHSA-N. The full InChI is InChI=1S/C22H24N2.C7H11N/c1-5-17-11-13-21(24)22(19(17)6-2)20(23)12-10-16-8-7-9-18(14-16)15(3)4;1-8-6-7-4-2-3-5-7/h5,7-14,23H,1,3,6,24H2,2,4H3;2-4,8H,5-6H2,1H3/b12-10+,23-20+;.

What are the key properties of 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline?

1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline has a molecular weight of 425.62 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopenta-1,3-dien-1-yl-N-methylmethanamine;4-ethenyl-3-ethyl-2-[(E)-3-(3-prop-1-en-2-ylphenyl)prop-2-enimidoyl]aniline is sourced from PubChem (CID 142836349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).