5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid

C24H33N3O5 — CID 57280163

IUPAC5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(OC(=O)NN(C)C)cc1
InChIInChI=1S/C24H33N3O5/c1-5-27(6-2)17-7-16-24(22(29)30,18-8-12-20(28)13-9-18)19-10-14-21(15-11-19)32-23(31)25-26(3)4/h8-15,28H,5-7,16-17H2,1-4H3,(H,25,31)(H,29,30)
InChIKeyIRJIJRBAAXROEK-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.45
Rot. Bonds11

About 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid

5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid (PubChem CID 57280163) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid
PubChem CID57280163
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid
SMILESCCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(OC(=O)NN(C)C)cc1
InChIInChI=1S/C24H33N3O5/c1-5-27(6-2)17-7-16-24(22(29)30,18-8-12-20(28)13-9-18)19-10-14-21(15-11-19)32-23(31)25-26(3)4/h8-15,28H,5-7,16-17H2,1-4H3,(H,25,31)(H,29,30)
InChIKeyIRJIJRBAAXROEK-UHFFFAOYSA-N
XLogP3.45
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phenyl)-propionic acid 2-diethylamino-ethyl ester
CID 14537192
2-(Diethylamino)ethyl 2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)propanoate
CID 19828824
2-(Diethylamino)ethyl 2,2-bis[4-(dimethylaminocarbamoyloxy)phenyl]propanoate
CID 19828825
2-(Diethylamino)ethyl 2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpropanoate
CID 19828826
2-(Diethylamino)ethyl 2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-phenylpropanoate
CID 19828828
5-(Diethylamino)-2,2-bis(4-hydroxyphenyl)pentanoic acid
CID 57065596
5-(Diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid
CID 57089922
5-(Diethylamino)-2,2-bis[4-(dimethylaminocarbamoyloxy)phenyl]pentanoic acid
CID 57267892
5-(Diethylamino)-2-[4-(methylaminocarbamoyloxy)phenyl]-2-phenylpentanoic acid
CID 57290961
2-[4-[(4-Methoxyphenyl)methyl]-1-phenylmethoxycarbonylpiperidin-4-yl]acetic acid
CID 59674677
2-[1-(tert-Butoxycarbonyl)-4-(4-methoxyphenyl)piperidin-4-yl]acetic acid
CID 68937616
3-{4-[4-(Tert-butoxycarbonylaminodimethyl carbamoylmethyl)-phenoxy]-phenyl}-propionic acid
CID 86621760

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid?
The IUPAC name of 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid (CID 57280163) is 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid.
What is the SMILES notation for 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid?
The canonical SMILES for 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid is CCN(CC)CCCC(C(=O)O)(c1ccc(O)cc1)c1ccc(OC(=O)NN(C)C)cc1.
What is the InChIKey of 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid?
The InChIKey is IRJIJRBAAXROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-5-27(6-2)17-7-16-24(22(29)30,18-8-12-20(28)13-9-18)19-10-14-21(15-11-19)32-23(31)25-26(3)4/h8-15,28H,5-7,16-17H2,1-4H3,(H,25,31)(H,29,30).
What are the key properties of 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid?
5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[4-(dimethylaminocarbamoyloxy)phenyl]-2-(4-hydroxyphenyl)pentanoic acid is sourced from PubChem (CID 57280163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).