2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid

C37H50N2O3 — CID 11387548

IUPAC2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C37H50N2O3/c1-4-7-10-11-30-12-22-35(23-13-30)37(42)39(27-26-38(24-8-5-2)25-9-6-3)29-32-16-20-34(21-17-32)33-18-14-31(15-19-33)28-36(40)41/h12-23H,4-11,24-29H2,1-3H3,(H,40,41)
InChIKeyBVVHHTCOBIXOBZ-UHFFFAOYSA-N
MW570.82 g/mol
LogP8.26
Rot. Bonds19

About 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid

2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 11387548) has the molecular formula C37H50N2O3 and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID11387548
Molecular FormulaC37H50N2O3
Molecular Weight570.82 g/mol
Exact Mass570.38
IUPAC Name2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)cc1
InChIInChI=1S/C37H50N2O3/c1-4-7-10-11-30-12-22-35(23-13-30)37(42)39(27-26-38(24-8-5-2)25-9-6-3)29-32-16-20-34(21-17-32)33-18-14-31(15-19-33)28-36(40)41/h12-23H,4-11,24-29H2,1-3H3,(H,40,41)
InChIKeyBVVHHTCOBIXOBZ-UHFFFAOYSA-N
XLogP8.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[6-(dipropylamino)hexyl]-N,N-diethylbenzamide
CID 58300403
N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 158733511
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
N-[2-(dibutylamino)ethyl]-N-[(3-methyl-4-phenylmethoxyphenyl)methyl]-4-propylbenzamide
CID 142139821
sodium 4-[4-[[butyl-(4-chlorobenzoyl)amino]methyl]phenyl]benzoate
CID 23713087
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
4-butyl-N,N-diethylbenzamide
CID 60675001
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
N-benzyl-N-(furan-2-ylmethyl)-4-pentylbenzamide
CID 4518534

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid (CID 11387548) is 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid is CCCCCc1ccc(C(=O)N(CCN(CCCC)CCCC)Cc2ccc(-c3ccc(CC(=O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is BVVHHTCOBIXOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O3/c1-4-7-10-11-30-12-22-35(23-13-30)37(42)39(27-26-38(24-8-5-2)25-9-6-3)29-32-16-20-34(21-17-32)33-18-14-31(15-19-33)28-36(40)41/h12-23H,4-11,24-29H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 570.82 g/mol, XLogP of 8.26, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(dibutylamino)ethyl-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11387548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).