2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid

C36H47N3O4 — CID 129090714

IUPAC2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
SMILES[H]/N=C(/CCCc1ccc(-c2ccc(OCCCC)c(CC(=O)O)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H47N3O4/c1-6-8-22-43-32-21-18-29(23-30(32)24-34(40)41)28-16-12-26(13-17-28)10-9-11-33(37)39(7-2)35(42)38-25-27-14-19-31(20-15-27)36(3,4)5/h12-21,23,37H,6-11,22,24-25H2,1-5H3,(H,38,42)(H,40,41)/b37-33-
InChIKeyOUOBXEHBEOHFTL-FJSCPDHXSA-N
MW585.79 g/mol
LogP7.99
Rot. Bonds14

About 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid

2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid (PubChem CID 129090714) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
PubChem CID129090714
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Name2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
SMILES[H]/N=C(/CCCc1ccc(-c2ccc(OCCCC)c(CC(=O)O)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C36H47N3O4/c1-6-8-22-43-32-21-18-29(23-30(32)24-34(40)41)28-16-12-26(13-17-28)10-9-11-33(37)39(7-2)35(42)38-25-27-14-19-31(20-15-27)36(3,4)5/h12-21,23,37H,6-11,22,24-25H2,1-5H3,(H,38,42)(H,40,41)/b37-33-
InChIKeyOUOBXEHBEOHFTL-FJSCPDHXSA-N
XLogP7.99
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[3-amino-4-(trifluoromethyl)phenyl]phenyl]butanimidoyl]-3-[(4-tert-butylphenyl)methyl]-1-ethylurea
CID 129090364
1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563053
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
CID 129090367
2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563079
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
CID 137003839
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
3-[2-[[ethyl(propyl)amino]methyl]-5-methoxyphenoxy]-N-[(4-pentylphenyl)methyl]propanamide
CID 146282335
N-[4-[2-(4-ethoxy-3-ethylphenyl)pyrimidin-4-yl]butanimidoyl]-N-ethylpropanamide
CID 171563085
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
2-[5-[4-[(4Z)-4-[(4-tert-butylphenyl)methyl-methylhydrazinylidene]-4-[ethyl(formyl)amino]butyl]-3-hydroxyphenyl]-2-methoxyphenyl]acetic acid
CID 129090409
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 110910290
3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
CID 67443166

Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid (CID 129090714) is 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid is [H]/N=C(/CCCc1ccc(-c2ccc(OCCCC)c(CC(=O)O)c2)cc1)N(CC)C(=O)NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid?
The InChIKey is OUOBXEHBEOHFTL-FJSCPDHXSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-6-8-22-43-32-21-18-29(23-30(32)24-34(40)41)28-16-12-26(13-17-28)10-9-11-33(37)39(7-2)35(42)38-25-27-14-19-31(20-15-27)36(3,4)5/h12-21,23,37H,6-11,22,24-25H2,1-5H3,(H,38,42)(H,40,41)/b37-33-.
What are the key properties of 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid?
2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid has a molecular weight of 585.79 g/mol, XLogP of 7.99, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 129090714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).