methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate

C21H26N2O3S — CID 55914891

IUPACmethyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(21(25)26-5)27-19-9-7-6-8-18(19)20(24)23(4)14-16-10-12-17(13-11-16)22(2)3/h6-13,15H,14H2,1-5H3
InChIKeyCLNPQIUFQZPIBL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.68
Rot. Bonds7

About methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate

methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate (PubChem CID 55914891) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate
PubChem CID55914891
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Namemethyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H26N2O3S/c1-15(21(25)26-5)27-19-9-7-6-8-18(19)20(24)23(4)14-16-10-12-17(13-11-16)22(2)3/h6-13,15H,14H2,1-5H3
InChIKeyCLNPQIUFQZPIBL-UHFFFAOYSA-N
XLogP3.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504869
methyl 2-[2-(prop-2-ynylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528568
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-(2-phenoxyethoxy)benzamide
CID 35745385
N-[(4-bromophenyl)methyl]-N-methyl-2-methylsulfanylbenzamide
CID 78906458
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
CID 167984259
1,3-bis[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 38949413
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-3-carboxamide
CID 34735177
phenyl N-[[4-(dimethylamino)phenyl]methyl]-N-methylcarbamate
CID 60655551
methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
CID 67827444
methyl 2-[2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 51121045
N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethyl-6-phenylpyridine-3-carboxamide
CID 43035328
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate (CID 55914891) is methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is CLNPQIUFQZPIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(21(25)26-5)27-19-9-7-6-8-18(19)20(24)23(4)14-16-10-12-17(13-11-16)22(2)3/h6-13,15H,14H2,1-5H3.
What are the key properties of methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate?
methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 386.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(dimethylamino)phenyl]methyl-methylcarbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 55914891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).