3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide

C27H45NO3 — CID 3419575

IUPAC3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(29)21-19-24-18-20-25(30-2)26(23-24)31-3/h18-21,23H,4-17,22H2,1-3H3,(H,28,29)
InChIKeyTZUVZBWSLCKEAD-UHFFFAOYSA-N
MW431.66 g/mol
LogP7.31
Rot. Bonds19

About 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide

3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide (PubChem CID 3419575) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
PubChem CID3419575
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
SMILESCCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(29)21-19-24-18-20-25(30-2)26(23-24)31-3/h18-21,23H,4-17,22H2,1-3H3,(H,28,29)
InChIKeyTZUVZBWSLCKEAD-UHFFFAOYSA-N
XLogP7.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]prop-2-enamide
CID 6443666

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide (CID 3419575) is 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide is CCCCCCCCCCCCCCCCNC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide?
The InChIKey is TZUVZBWSLCKEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-27(29)21-19-24-18-20-25(30-2)26(23-24)31-3/h18-21,23H,4-17,22H2,1-3H3,(H,28,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide has a molecular weight of 431.66 g/mol, XLogP of 7.31, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide is sourced from PubChem (CID 3419575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).