3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid

C24H31N3O3 — CID 163625800

IUPAC3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
SMILESCCN(CCOc1cc(CN2CCC=N2)ccc1CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-26(18-20-7-4-3-5-8-20)15-16-30-23-17-21(19-27-14-6-13-25-27)9-10-22(23)11-12-24(28)29/h3-5,7-10,13,17H,2,6,11-12,14-16,18-19H2,1H3,(H,28,29)
InChIKeyHRXBFCMDPWQVQF-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.80
Rot. Bonds12

About 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid

3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid (PubChem CID 163625800) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
PubChem CID163625800
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid
SMILESCCN(CCOc1cc(CN2CCC=N2)ccc1CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-2-26(18-20-7-4-3-5-8-20)15-16-30-23-17-21(19-27-14-6-13-25-27)9-10-22(23)11-12-24(28)29/h3-5,7-10,13,17H,2,6,11-12,14-16,18-19H2,1H3,(H,28,29)
InChIKeyHRXBFCMDPWQVQF-UHFFFAOYSA-N
XLogP3.80
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-(N-ethylanilino)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017509
3-[2-propoxy-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174458821
3-[2-[2-(4-phenylpiperidin-1-yl)ethoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 23017056
3-[2-[5-(3-methylphenyl)pentoxy]-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
CID 174471606
3-[[4-(aminomethyl)-3-ethoxyphenyl]methyl-ethylamino]propanoic acid
CID 84754920
3-[4-(morpholin-4-ylmethyl)-2-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 23017744
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 84758632
3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
CID 11511822
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid (CID 163625800) is 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid is CCN(CCOc1cc(CN2CCC=N2)ccc1CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid?
The InChIKey is HRXBFCMDPWQVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-2-26(18-20-7-4-3-5-8-20)15-16-30-23-17-21(19-27-14-6-13-25-27)9-10-22(23)11-12-24(28)29/h3-5,7-10,13,17H,2,6,11-12,14-16,18-19H2,1H3,(H,28,29).
What are the key properties of 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid?
3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid has a molecular weight of 409.53 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[benzyl(ethyl)amino]ethoxy]-4-(3,4-dihydropyrazol-2-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 163625800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).