(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide

C18H27NO3 — CID 57331077

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
SMILESCCCC(CCC)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO3/c1-5-7-15(8-6-2)19-18(20)12-10-14-9-11-16(21-3)17(13-14)22-4/h9-13,15H,5-8H2,1-4H3,(H,19,20)/b12-10+
InChIKeyHCTBLKZIERAFOU-ZRDIBKRKSA-N
MW305.42 g/mol
LogP3.80
Rot. Bonds9

About (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide (PubChem CID 57331077) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
PubChem CID57331077
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
SMILESCCCC(CCC)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO3/c1-5-7-15(8-6-2)19-18(20)12-10-14-9-11-16(21-3)17(13-14)22-4/h9-13,15H,5-8H2,1-4H3,(H,19,20)/b12-10+
InChIKeyHCTBLKZIERAFOU-ZRDIBKRKSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 46819652
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide (CID 57331077) is (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide is CCCC(CCC)NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide?
The InChIKey is HCTBLKZIERAFOU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H27NO3/c1-5-7-15(8-6-2)19-18(20)12-10-14-9-11-16(21-3)17(13-14)22-4/h9-13,15H,5-8H2,1-4H3,(H,19,20)/b12-10+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide has a molecular weight of 305.42 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide is sourced from PubChem (CID 57331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).