2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide

C21H29NO — CID 167214327

IUPAC2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide
SMILESC=C/C=C(\C=C/C)C(CC)NC(=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C21H29NO/c1-6-13-17(14-7-2)19(8-3)22-20(23)21(5,9-4)18-15-11-10-12-16-18/h6-7,10-16,19H,1,8-9H2,2-5H3,(H,22,23)/b14-7-,17-13+
InChIKeyTXQSMYOXOITLJL-IQVCKYCWSA-N
MW311.47 g/mol
LogP4.94
Rot. Bonds8

About 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide

2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide (PubChem CID 167214327) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide.

Molecular Properties

Compound Name2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide
PubChem CID167214327
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide
SMILESC=C/C=C(\C=C/C)C(CC)NC(=O)C(C)(CC)c1ccccc1
InChIInChI=1S/C21H29NO/c1-6-13-17(14-7-2)19(8-3)22-20(23)21(5,9-4)18-15-11-10-12-16-18/h6-7,10-16,19H,1,8-9H2,2-5H3,(H,22,23)/b14-7-,17-13+
InChIKeyTXQSMYOXOITLJL-IQVCKYCWSA-N
XLogP4.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-phenylbutanoate
CID 562613
ethane;[(3E)-2-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 142223865
ethane;[(3E)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl]benzene
CID 143204941
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
[(3E,7E)-4,7-bis[(Z)-prop-1-enyl]-6-[(1E)-1-[(Z)-prop-1-enyl]buta-1,3-dienyl]deca-1,3,7,9-tetraen-5-yl]benzene
CID 144915039
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
2-[(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)amino]butanoic acid
CID 166390672
(3E)-N'-fluoro-2-[1-(1-phenylethenyl)piperidin-4-yl]-3-[(Z)-prop-1-enyl]hexa-3,5-dienehydrazide
CID 145487437
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679
N-(2-ethyl-1-phenylbutyl)but-2-enamide
CID 112729313
(4Z)-2-methyl-N-(3-methylbutyl)-3-methylidene-2-phenylhepta-4,6-dienamide
CID 156877847
3-ethoxy-2-methyl-2-phenylpropanoic acid
CID 174890846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide?
The IUPAC name of 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide (CID 167214327) is 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide.
What is the SMILES notation for 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide?
The canonical SMILES for 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide is C=C/C=C(\C=C/C)C(CC)NC(=O)C(C)(CC)c1ccccc1.
What is the InChIKey of 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide?
The InChIKey is TXQSMYOXOITLJL-IQVCKYCWSA-N. The full InChI is InChI=1S/C21H29NO/c1-6-13-17(14-7-2)19(8-3)22-20(23)21(5,9-4)18-15-11-10-12-16-18/h6-7,10-16,19H,1,8-9H2,2-5H3,(H,22,23)/b14-7-,17-13+.
What are the key properties of 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide?
2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide has a molecular weight of 311.47 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-N-[(4E)-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]butanamide is sourced from PubChem (CID 167214327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).