methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate

C16H23NO4 — CID 82351430

IUPACmethyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h5-7,10,13,17H,1,8-9,11H2,2-4H3
InChIKeyDTZXKBSRZGRRAF-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.95
Rot. Bonds9

About methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate

methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate (PubChem CID 82351430) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
PubChem CID82351430
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate
SMILESC=CCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h5-7,10,13,17H,1,8-9,11H2,2-4H3
InChIKeyDTZXKBSRZGRRAF-UHFFFAOYSA-N
XLogP1.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-3-(ethylamino)butanoate
CID 82351429
methyl 4-(3,4-dimethoxyphenyl)-3-(propylamino)butanoate
CID 82351427
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
1-(3,4-dimethoxyphenyl)-N,4-dimethylpent-4-en-2-amine
CID 79179584
methyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]pentanoate
CID 110476823
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
2-methoxy-5-[2-(prop-2-enylamino)propyl]aniline
CID 82257442
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate (CID 82351430) is methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate is C=CCNC(CC(=O)OC)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate?
The InChIKey is DTZXKBSRZGRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-8-17-13(11-16(18)21-4)9-12-6-7-14(19-2)15(10-12)20-3/h5-7,10,13,17H,1,8-9,11H2,2-4H3.
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate?
methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate has a molecular weight of 293.36 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-3-(prop-2-enylamino)butanoate is sourced from PubChem (CID 82351430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).