methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate

C22H28N2O3 — CID 58615997

IUPACmethyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCCCCN(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O3/c1-24(2)16-6-4-5-7-21(25)23-20-14-12-18(13-15-20)17-8-10-19(11-9-17)22(26)27-3/h8-15H,4-7,16H2,1-3H3,(H,23,25)
InChIKeyDCMGIASDUMSKFJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.20
Rot. Bonds9

About methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate

methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate (PubChem CID 58615997) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
PubChem CID58615997
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC(=O)CCCCCN(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O3/c1-24(2)16-6-4-5-7-21(25)23-20-14-12-18(13-15-20)17-8-10-19(11-9-17)22(26)27-3/h8-15H,4-7,16H2,1-3H3,(H,23,25)
InChIKeyDCMGIASDUMSKFJ-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[[2-[acetyl-[3-(dimethylamino)propyl]amino]acetyl]amino]benzoate
CID 113160912
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
CID 100913695
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
CID 87280606
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
tert-butyl 4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzoate
CID 58024758
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate (CID 58615997) is methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NC(=O)CCCCCN(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate?
The InChIKey is DCMGIASDUMSKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-24(2)16-6-4-5-7-21(25)23-20-14-12-18(13-15-20)17-8-10-19(11-9-17)22(26)27-3/h8-15H,4-7,16H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate?
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate has a molecular weight of 368.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate is sourced from PubChem (CID 58615997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).