3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid

C17H26N2O3 — CID 84750659

IUPAC3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
SMILESC=CCNCc1ccc(N(C)CCC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-5-9-18-12-14-6-7-15(16(11-14)22-13(2)3)19(4)10-8-17(20)21/h5-7,11,13,18H,1,8-10,12H2,2-4H3,(H,20,21)
InChIKeyIHXIOBJUAAGISD-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.66
Rot. Bonds10

About 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid

3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid (PubChem CID 84750659) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
PubChem CID84750659
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
SMILESC=CCNCc1ccc(N(C)CCC(=O)O)c(OC(C)C)c1
InChIInChI=1S/C17H26N2O3/c1-5-9-18-12-14-6-7-15(16(11-14)22-13(2)3)19(4)10-8-17(20)21/h5-7,11,13,18H,1,8-10,12H2,2-4H3,(H,20,21)
InChIKeyIHXIOBJUAAGISD-UHFFFAOYSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic 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-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750410
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
N-butyl-N-methyl-4-[(2-methylpropylamino)methyl]-2-propan-2-yloxyaniline
CID 84750591
1-[2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]phenyl]piperidin-4-ol
CID 84750679
N,N-diethyl-4-(ethylaminomethyl)-2-propan-2-yloxyaniline
CID 84750453
4-(methylaminomethyl)-2-propan-2-yloxy-N,N-bis(prop-2-enyl)aniline
CID 84750377
2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid
CID 102535724
N-[[4-(azepan-1-yl)-3-propan-2-yloxyphenyl]methyl]prop-2-en-1-amine
CID 84750022

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid (CID 84750659) is 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid is C=CCNCc1ccc(N(C)CCC(=O)O)c(OC(C)C)c1.
What is the InChIKey of 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid?
The InChIKey is IHXIOBJUAAGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-9-18-12-14-6-7-15(16(11-14)22-13(2)3)19(4)10-8-17(20)21/h5-7,11,13,18H,1,8-10,12H2,2-4H3,(H,20,21).
What are the key properties of 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid?
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid is sourced from PubChem (CID 84750659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).