2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid

C18H23NO5 — CID 123763811

IUPAC2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid
SMILESCOc1ccc(C(N)C2=CC=C(OCC(=O)O)CCC2)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-22-14-8-9-15(16(10-14)23-2)18(19)12-4-3-5-13(7-6-12)24-11-17(20)21/h6-10,18H,3-5,11,19H2,1-2H3,(H,20,21)
InChIKeyUNGZHYNLFHMSRM-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.80
Rot. Bonds7

About 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid

2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid (PubChem CID 123763811) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid
PubChem CID123763811
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid
SMILESCOc1ccc(C(N)C2=CC=C(OCC(=O)O)CCC2)c(OC)c1
InChIInChI=1S/C18H23NO5/c1-22-14-8-9-15(16(10-14)23-2)18(19)12-4-3-5-13(7-6-12)24-11-17(20)21/h6-10,18H,3-5,11,19H2,1-2H3,(H,20,21)
InChIKeyUNGZHYNLFHMSRM-UHFFFAOYSA-N
XLogP2.80
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
CID 170553129
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
2-[2-amino-2-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 61327016
2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
CID 87765719
3-amino-3-(2,4-dimethoxyphenyl)propanamide
CID 23366621
2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
CID 116945062
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid (CID 123763811) is 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid is COc1ccc(C(N)C2=CC=C(OCC(=O)O)CCC2)c(OC)c1.
What is the InChIKey of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid?
The InChIKey is UNGZHYNLFHMSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-22-14-8-9-15(16(10-14)23-2)18(19)12-4-3-5-13(7-6-12)24-11-17(20)21/h6-10,18H,3-5,11,19H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid?
2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid has a molecular weight of 333.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]cyclohepta-1,3-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 123763811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).