2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid

C34H43N3O5 — CID 69100168

IUPAC2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)c1cccc(C(c2cccc(OCC(=O)O)c2)N2C[C@@H](C)N(Cc3cccc(OC)c3)C[C@@H]2C)c1
InChIInChI=1S/C34H43N3O5/c1-6-35(7-2)34(40)29-14-9-12-27(18-29)33(28-13-10-16-31(19-28)42-23-32(38)39)37-21-24(3)36(20-25(37)4)22-26-11-8-15-30(17-26)41-5/h8-19,24-25,33H,6-7,20-23H2,1-5H3,(H,38,39)/t24-,25+,33?/m1/s1
InChIKeyMWKOXWSWUSKNEB-HPDMFVRYSA-N
MW573.73 g/mol
LogP5.32
Rot. Bonds12

About 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 69100168) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID69100168
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCCN(CC)C(=O)c1cccc(C(c2cccc(OCC(=O)O)c2)N2C[C@@H](C)N(Cc3cccc(OC)c3)C[C@@H]2C)c1
InChIInChI=1S/C34H43N3O5/c1-6-35(7-2)34(40)29-14-9-12-27(18-29)33(28-13-10-16-31(19-28)42-23-32(38)39)37-21-24(3)36(20-25(37)4)22-26-11-8-15-30(17-26)41-5/h8-19,24-25,33H,6-7,20-23H2,1-5H3,(H,38,39)/t24-,25+,33?/m1/s1
InChIKeyMWKOXWSWUSKNEB-HPDMFVRYSA-N
XLogP5.32
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[(2R,5S)-4-[(R)-[3-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid;3-hydroxybenzaldehyde
CID 86589715
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
[3-[(R)-[(2S,5R)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[3-(diethylcarbamoyl)phenyl]methyl]phenyl] acetate
CID 58619567
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
N,N-diethyl-4-[(R)-[(2R,5S)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 69099841
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
[3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87694085
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
1-[5-[[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 59945672
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 69100168) is 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid is CCN(CC)C(=O)c1cccc(C(c2cccc(OCC(=O)O)c2)N2C[C@@H](C)N(Cc3cccc(OC)c3)C[C@@H]2C)c1.
What is the InChIKey of 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is MWKOXWSWUSKNEB-HPDMFVRYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-6-35(7-2)34(40)29-14-9-12-27(18-29)33(28-13-10-16-31(19-28)42-23-32(38)39)37-21-24(3)36(20-25(37)4)22-26-11-8-15-30(17-26)41-5/h8-19,24-25,33H,6-7,20-23H2,1-5H3,(H,38,39)/t24-,25+,33?/m1/s1.
What are the key properties of 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 573.73 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-4-[(3-methoxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 69100168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).