[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

C27H39N3O4S — CID 22507393

IUPAC[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN(C(N)=S)C(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCCN
InChIInChI=1S/C27H39N3O4S/c1-18-7-8-20(13-19(18)2)14-22(17-34-25(31)27(3,4)5)30(26(29)35)16-21-9-10-23(33-12-11-28)24(15-21)32-6/h7-10,13,15,22H,11-12,14,16-17,28H2,1-6H3,(H2,29,35)
InChIKeyIDOHTMVMHLQMKB-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.90
Rot. Bonds11

About [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 22507393) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID22507393
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN(C(N)=S)C(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCCN
InChIInChI=1S/C27H39N3O4S/c1-18-7-8-20(13-19(18)2)14-22(17-34-25(31)27(3,4)5)30(26(29)35)16-21-9-10-23(33-12-11-28)24(15-21)32-6/h7-10,13,15,22H,11-12,14,16-17,28H2,1-6H3,(H2,29,35)
InChIKeyIDOHTMVMHLQMKB-UHFFFAOYSA-N
XLogP3.90
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-4-(3,4-dimethylphenyl)butyl] 2,2-dimethylpropanoate
CID 142660326
[2-[[[4-(2-azidoethoxy)-3-methoxyphenyl]methoxycarbothioylamino]methyl]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 91429895
[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
tert-butyl N-[1-[4-(2-aminoethoxy)-3-methoxyphenyl]propan-2-yl]-N-methylcarbamate
CID 134426854
[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
CID 22507340
[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507327
[2-[(3,4-dimethylphenyl)methyl]-4-methylpentyl] 2,2-dimethylpropanoate
CID 21035535
5-[4-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylpentanethioamide
CID 107743132
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (CID 22507393) is [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is COc1cc(CN(C(N)=S)C(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1OCCN.
What is the InChIKey of [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is IDOHTMVMHLQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-18-7-8-20(13-19(18)2)14-22(17-34-25(31)27(3,4)5)30(26(29)35)16-21-9-10-23(33-12-11-28)24(15-21)32-6/h7-10,13,15,22H,11-12,14,16-17,28H2,1-6H3,(H2,29,35).
What are the key properties of [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 501.69 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22507393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).