3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide

C18H27NO4 — CID 78770033

IUPAC3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NC(C)COC)cc1OC
InChIInChI=1S/C18H27NO4/c1-5-6-11-23-16-9-7-15(12-17(16)22-4)8-10-18(20)19-14(2)13-21-3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,19,20)
InChIKeyWBVFUMYBPFBUNN-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.04
Rot. Bonds10

About 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide

3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide (PubChem CID 78770033) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
PubChem CID78770033
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)NC(C)COC)cc1OC
InChIInChI=1S/C18H27NO4/c1-5-6-11-23-16-9-7-15(12-17(16)22-4)8-10-18(20)19-14(2)13-21-3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,19,20)
InChIKeyWBVFUMYBPFBUNN-UHFFFAOYSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 175696183
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534548
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857517
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102535095
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-propan-2-ylprop-2-enamide
CID 73422617

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide (CID 78770033) is 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide is CCCCOc1ccc(C=CC(=O)NC(C)COC)cc1OC.
What is the InChIKey of 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide?
The InChIKey is WBVFUMYBPFBUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-6-11-23-16-9-7-15(12-17(16)22-4)8-10-18(20)19-14(2)13-21-3/h7-10,12,14H,5-6,11,13H2,1-4H3,(H,19,20).
What are the key properties of 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide?
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide has a molecular weight of 321.42 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 78770033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).