2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid

C18H21NO3 — CID 69411650

IUPAC2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid
SMILESCOC1(N)C=CC(CC(=Cc2ccccc2)C(=O)O)=C(C)C1
InChIInChI=1S/C18H21NO3/c1-13-12-18(19,22-2)9-8-15(13)11-16(17(20)21)10-14-6-4-3-5-7-14/h3-10H,11-12,19H2,1-2H3,(H,20,21)
InChIKeyYDEGSAYIAFHHGT-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.12
Rot. Bonds5

About 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid

2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid (PubChem CID 69411650) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid
PubChem CID69411650
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid
SMILESCOC1(N)C=CC(CC(=Cc2ccccc2)C(=O)O)=C(C)C1
InChIInChI=1S/C18H21NO3/c1-13-12-18(19,22-2)9-8-15(13)11-16(17(20)21)10-14-6-4-3-5-7-14/h3-10H,11-12,19H2,1-2H3,(H,20,21)
InChIKeyYDEGSAYIAFHHGT-UHFFFAOYSA-N
XLogP3.12
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid with MolForge

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Related Compounds

2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylidene-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanamide
CID 67388361
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid?
The IUPAC name of 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid (CID 69411650) is 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid is COC1(N)C=CC(CC(=Cc2ccccc2)C(=O)O)=C(C)C1.
What is the InChIKey of 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid?
The InChIKey is YDEGSAYIAFHHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-12-18(19,22-2)9-8-15(13)11-16(17(20)21)10-14-6-4-3-5-7-14/h3-10H,11-12,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid?
2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 69411650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).