1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide

C20H30N2O2 — CID 123323791

About 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide

1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide (PubChem CID 123323791) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide
• PubChem CID: 123323791
• Molecular Formula: C20H30N2O2
• Molecular Weight: 330.47 g/mol
• Exact Mass: 330.23
• IUPAC Name: 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide
• SMILES: C=CC=C(C=C)C=CC1(C(=O)NC(C(=O)NC(C)C)C(C)C)CC1
• InChI: InChI=1S/C20H30N2O2/c1-7-9-16(8-2)10-11-20(12-13-20)19(24)22-17(14(3)4)18(23)21-15(5)6/h7-11,14-15,17H,1-2,12-13H2,3-6H3,(H,21,23)(H,22,24)
• InChIKey: PWCKETARDPOXGW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide (CID 123323791) is 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide is C=CC=C(C=C)C=CC1(C(=O)NC(C(=O)NC(C)C)C(C)C)CC1.

What is the InChIKey of 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide?

The InChIKey is PWCKETARDPOXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-7-9-16(8-2)10-11-20(12-13-20)19(24)22-17(14(3)4)18(23)21-15(5)6/h7-11,14-15,17H,1-2,12-13H2,3-6H3,(H,21,23)(H,22,24).

What are the key properties of 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide?

1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 330.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethenylhexa-1,3,5-trienyl)-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 123323791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).