2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid

C16H21NO4 — CID 82345091

IUPAC2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
SMILESC=CCN(CC=C)C(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21NO4/c1-5-9-17(10-6-2)15(16(18)19)12-7-8-13(20-3)14(11-12)21-4/h5-8,11,15H,1-2,9-10H2,3-4H3,(H,18,19)
InChIKeySHWMIVZETRMPPX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.50
Rot. Bonds9

About 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid

2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid (PubChem CID 82345091) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
PubChem CID82345091
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
SMILESC=CCN(CC=C)C(C(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H21NO4/c1-5-9-17(10-6-2)15(16(18)19)12-7-8-13(20-3)14(11-12)21-4/h5-8,11,15H,1-2,9-10H2,3-4H3,(H,18,19)
InChIKeySHWMIVZETRMPPX-UHFFFAOYSA-N
XLogP2.50
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[bis(prop-2-enyl)amino]-2-phenylacetic acid
CID 22683784
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
2-[cyclopropyl(methyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 112514944
2-[cyclopropyl(formyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 63688559
1-(3-amino-4-methoxyphenyl)-2-[bis(prop-2-enyl)amino]propan-1-one
CID 82256661
(NE)-N-[2-(3,4-dimethoxyphenyl)-2-[methyl(prop-2-enyl)amino]ethylidene]hydroxylamine
CID 10659263
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
2-(3,4-dimethoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]acetic acid
CID 72853536
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-(3,4-dimethoxyphenyl)-N,N-bis(prop-2-enyl)acetamide
CID 720349

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid (CID 82345091) is 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid is C=CCN(CC=C)C(C(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid?
The InChIKey is SHWMIVZETRMPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-9-17(10-6-2)15(16(18)19)12-7-8-13(20-3)14(11-12)21-4/h5-8,11,15H,1-2,9-10H2,3-4H3,(H,18,19).
What are the key properties of 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid?
2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 82345091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).