methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate

C21H33N3O4S — CID 87515888

IUPACmethyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=O)N(S)CC(=O)OC)cc1
InChIInChI=1S/C21H33N3O4S/c1-5-14-22(2)15-8-6-7-9-16-28-19-12-10-18(11-13-19)23(3)21(26)24(29)17-20(25)27-4/h5,10-13,29H,1,6-9,14-17H2,2-4H3
InChIKeyPNBYFVIVSSYQIC-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.62
Rot. Bonds13

About methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate

methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate (PubChem CID 87515888) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
PubChem CID87515888
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Namemethyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate
SMILESC=CCN(C)CCCCCCOc1ccc(N(C)C(=O)N(S)CC(=O)OC)cc1
InChIInChI=1S/C21H33N3O4S/c1-5-14-22(2)15-8-6-7-9-16-28-19-12-10-18(11-13-19)23(3)21(26)24(29)17-20(25)27-4/h5,10-13,29H,1,6-9,14-17H2,2-4H3
InChIKeyPNBYFVIVSSYQIC-UHFFFAOYSA-N
XLogP3.62
TPSA62.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614271
(4-methylphenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615610
(4-bromophenyl) N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68614365
2-methylpropyl N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamate
CID 68615144
1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
CID 23446596
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone
CID 10981049
[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-phenylmethanone;hydrobromide
CID 45261576
1-methyl-4-[[methyl-[4-[5-[methyl(prop-2-enyl)amino]pentoxy]phenyl]sulfamoyl]amino]benzene
CID 68614320
N-methyl-4-phenoxy-N-prop-2-enylbutan-1-amine
CID 141046921
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
5-fluoro-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-1H-indole-2-carboxamide
CID 90990305
3-(furan-2-ylmethyl)-1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]thiourea
CID 87515970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate?
The IUPAC name of methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate (CID 87515888) is methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate.
What is the SMILES notation for methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate?
The canonical SMILES for methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate is C=CCN(C)CCCCCCOc1ccc(N(C)C(=O)N(S)CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate?
The InChIKey is PNBYFVIVSSYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-5-14-22(2)15-8-6-7-9-16-28-19-12-10-18(11-13-19)23(3)21(26)24(29)17-20(25)27-4/h5,10-13,29H,1,6-9,14-17H2,2-4H3.
What are the key properties of methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate?
methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate has a molecular weight of 423.58 g/mol, XLogP of 3.62, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methyl-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]carbamoyl]-sulfanylamino]acetate is sourced from PubChem (CID 87515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).