2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid

C32H42N2O3 — CID 153391706

IUPAC2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid
SMILESCCCC(CC)CCNC(C(=O)O)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(C)C)c1
InChIInChI=1S/C32H42N2O3/c1-5-11-24(6-2)18-19-33-31(32(35)36)26-14-10-15-27(20-26)34-30-17-16-28(21-29(30)23(3)4)37-22-25-12-8-7-9-13-25/h7-10,12-17,20-21,23-24,31,33-34H,5-6,11,18-19,22H2,1-4H3,(H,35,36)
InChIKeyHYSWTXGKLDGDJE-UHFFFAOYSA-N
MW502.70 g/mol
LogP8.06
Rot. Bonds15

About 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid

2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid (PubChem CID 153391706) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid.

Molecular Properties

Compound Name2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid
PubChem CID153391706
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid
SMILESCCCC(CC)CCNC(C(=O)O)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(C)C)c1
InChIInChI=1S/C32H42N2O3/c1-5-11-24(6-2)18-19-33-31(32(35)36)26-14-10-15-27(20-26)34-30-17-16-28(21-29(30)23(3)4)37-22-25-12-8-7-9-13-25/h7-10,12-17,20-21,23-24,31,33-34H,5-6,11,18-19,22H2,1-4H3,(H,35,36)
InChIKeyHYSWTXGKLDGDJE-UHFFFAOYSA-N
XLogP8.06
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[2-fluoro-5-(2-methyl-4-phenylmethoxyanilino)phenyl]heptanamide
CID 153391618
N-[3-(4-ethylheptoxy)phenyl]-2-morpholin-4-yl-4-phenylmethoxyaniline
CID 153391619
4-ethyl-N-[3-[4-[(4-fluorophenyl)methoxy]-2-(trifluoromethyl)anilino]phenyl]heptanamide;molecular hydrogen
CID 153391721
4-ethyl-N-[2-fluoro-5-[4-[(4-fluorophenyl)methoxy]-2-methylanilino]phenyl]heptanamide
CID 153391709
4-phenylmethoxy-2-propan-2-ylbenzoic acid
CID 23134235
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
2-[hydroxy-(3-phenylmethoxyphenyl)methyl]butanoic acid
CID 67882455
4-fluoro-2-(3-phenylmethoxyanilino)benzoic acid
CID 169410438
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
3,5-bis(3-phenylmethoxyphenyl)heptan-4-one
CID 139719265
1-hexan-3-yl-3-phenylmethoxybenzene
CID 91388461
N-[3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]hexyl]phenyl]acetamide
CID 70412384

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid?
The IUPAC name of 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid (CID 153391706) is 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid.
What is the SMILES notation for 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid?
The canonical SMILES for 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid is CCCC(CC)CCNC(C(=O)O)c1cccc(Nc2ccc(OCc3ccccc3)cc2C(C)C)c1.
What is the InChIKey of 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid?
The InChIKey is HYSWTXGKLDGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-5-11-24(6-2)18-19-33-31(32(35)36)26-14-10-15-27(20-26)34-30-17-16-28(21-29(30)23(3)4)37-22-25-12-8-7-9-13-25/h7-10,12-17,20-21,23-24,31,33-34H,5-6,11,18-19,22H2,1-4H3,(H,35,36).
What are the key properties of 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid?
2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid has a molecular weight of 502.70 g/mol, XLogP of 8.06, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylhexylamino)-2-[3-(4-phenylmethoxy-2-propan-2-ylanilino)phenyl]acetic acid is sourced from PubChem (CID 153391706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).