2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid

C23H27NO5 — CID 174736869

IUPAC2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)cc(OC)c(OC)c1-c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C23H27NO5/c1-4-24(23(27)16-10-11-16)14-18-17(13-20(25)26)12-19(28-2)22(29-3)21(18)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyRPZMAIFWIDZKSC-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.76
Rot. Bonds9

About 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid

2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid (PubChem CID 174736869) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid
PubChem CID174736869
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid
SMILESCCN(Cc1c(CC(=O)O)cc(OC)c(OC)c1-c1ccccc1)C(=O)C1CC1
InChIInChI=1S/C23H27NO5/c1-4-24(23(27)16-10-11-16)14-18-17(13-20(25)26)12-19(28-2)22(29-3)21(18)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3,(H,25,26)
InChIKeyRPZMAIFWIDZKSC-UHFFFAOYSA-N
XLogP3.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
CID 54672888
N-benzyl-N-ethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 649006
4-N,4-N-diethyl-1-N-(3,4,5-trimethoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109149494
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
N-ethyl-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 141371737
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide;oxalic acid
CID 123132441
1-[(2,3-dimethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 1076473
2-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-6-(2-hydroxypropan-2-yl)-4-methoxy-3-phenylphenyl]acetic acid
CID 174736775
N-benzyl-N-ethyl-1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7279394
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid?
The IUPAC name of 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid (CID 174736869) is 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid?
The canonical SMILES for 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid is CCN(Cc1c(CC(=O)O)cc(OC)c(OC)c1-c1ccccc1)C(=O)C1CC1.
What is the InChIKey of 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid?
The InChIKey is RPZMAIFWIDZKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-24(23(27)16-10-11-16)14-18-17(13-20(25)26)12-19(28-2)22(29-3)21(18)15-8-6-5-7-9-15/h5-9,12,16H,4,10-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid?
2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid has a molecular weight of 397.47 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4,5-dimethoxy-3-phenylphenyl]acetic acid is sourced from PubChem (CID 174736869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).