2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide

C28H41N3O2 — CID 142926364

IUPAC2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide
SMILESC=C/C=C(\C=C/C)C(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)NC(=O)CC
InChIInChI=1S/C28H41N3O2/c1-6-10-23(11-7-2)26(30-27(32)8-3)16-19-31-17-14-22(15-18-31)24-12-9-13-25(20-24)29-28(33)21(4)5/h6-7,9-13,20-22,26H,1,8,14-19H2,2-5H3,(H,29,33)(H,30,32)/b11-7-,23-10+
InChIKeyGEHLMVJSMQBOKC-KFDVZFHMSA-N
MW451.66 g/mol
LogP5.43
Rot. Bonds11

About 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 142926364) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide
PubChem CID142926364
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide
SMILESC=C/C=C(\C=C/C)C(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)NC(=O)CC
InChIInChI=1S/C28H41N3O2/c1-6-10-23(11-7-2)26(30-27(32)8-3)16-19-31-17-14-22(15-18-31)24-12-9-13-25(20-24)29-28(33)21(4)5/h6-7,9-13,20-22,26H,1,8,14-19H2,2-5H3,(H,29,33)(H,30,32)/b11-7-,23-10+
InChIKeyGEHLMVJSMQBOKC-KFDVZFHMSA-N
XLogP5.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.43
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 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide (CID 142926364) is 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide is C=C/C=C(\C=C/C)C(CCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)NC(=O)CC.
What is the InChIKey of 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide?
The InChIKey is GEHLMVJSMQBOKC-KFDVZFHMSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-6-10-23(11-7-2)26(30-27(32)8-3)16-19-31-17-14-22(15-18-31)24-12-9-13-25(20-24)29-28(33)21(4)5/h6-7,9-13,20-22,26H,1,8,14-19H2,2-5H3,(H,29,33)(H,30,32)/b11-7-,23-10+.
What are the key properties of 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide?
2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 451.66 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[1-[(4E)-3-(propanoylamino)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 142926364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).