6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

C31H36N2O5 — CID 70690471

IUPAC6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H36N2O5/c1-22(2)33(21-24-9-7-12-29(19-24)38-18-6-4-5-13-30(35)36)31(37)26-16-14-25(15-17-26)27-10-8-11-28(20-27)32-23(3)34/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyWOUCURIWYLSWSY-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.39
Rot. Bonds13

About 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid

6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (PubChem CID 70690471) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
PubChem CID70690471
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1
InChIInChI=1S/C31H36N2O5/c1-22(2)33(21-24-9-7-12-29(19-24)38-18-6-4-5-13-30(35)36)31(37)26-16-14-25(15-17-26)27-10-8-11-28(20-27)32-23(3)34/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyWOUCURIWYLSWSY-UHFFFAOYSA-N
XLogP6.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

Repaglinide
CID 65981
2-Ethoxy-4-(2-((3-methyl-1-(2-(piperidin-1-yl)phenyl)butyl)amino)-2-oxoethyl)benzoic acid
CID 4547
NB-216
CID 44631842
2-Despiperidinyl-2-(4-carboxybutyl)amino)repaglinide
CID 29977672
2-[(3-Phenoxy-4-phenylbenzene)amido]benzoic acid
CID 11177309
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenoxyphenyl)formamido]propanamide
CID 23648336
2-[3-[4-(3-Methoxyphenyl)phenyl]propanoylamino]benzoic acid
CID 11646494
3-[2-({[1-(3-Methoxyphenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017359
(3-Phenoxybenzoylamino)benzoic acid deriv., 24e
CID 11304773
(3-Phenoxybenzoylamino)benzoic acid deriv., 24h
CID 11316956
3-(3-{[(3-Phenoxyphenyl)methyl]amino}phenyl)propanoic acid
CID 24825480
(4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one
CID 67440750

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid (CID 70690471) is 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is CC(=O)Nc1cccc(-c2ccc(C(=O)N(Cc3cccc(OCCCCCC(=O)O)c3)C(C)C)cc2)c1.
What is the InChIKey of 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is WOUCURIWYLSWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-22(2)33(21-24-9-7-12-29(19-24)38-18-6-4-5-13-30(35)36)31(37)26-16-14-25(15-17-26)27-10-8-11-28(20-27)32-23(3)34/h7-12,14-17,19-20,22H,4-6,13,18,21H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid?
6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 516.64 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[4-(3-acetamidophenyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).