[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate

C35H44N6O6S — CID 91607262

IUPAC[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CNC(=O)NC(COC(=O)C(C)(C)C)Cc2ccccc2)ccc1C.COc1cc(CSC#N)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C24H32N2O4.C11H12N4O2S/c1-17-11-12-19(14-21(17)29-5)15-25-23(28)26-20(13-18-9-7-6-8-10-18)16-30-22(27)24(2,3)4;1-16-11-6-9(7-18-8-12)2-3-10(11)17-5-4-14-15-13/h6-12,14,20H,13,15-16H2,1-5H3,(H2,25,26,28);2-3,6H,4-5,7H2,1H3
InChIKeyZHHLVWJDJVWFQD-UHFFFAOYSA-N
MW676.84 g/mol
LogP7.10
Rot. Bonds15

About [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate

[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate (PubChem CID 91607262) has the molecular formula C35H44N6O6S and a molecular weight of 676.84 g/mol. Its IUPAC name is [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
PubChem CID91607262
Molecular FormulaC35H44N6O6S
Molecular Weight676.84 g/mol
Exact Mass676.30
IUPAC Name[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CNC(=O)NC(COC(=O)C(C)(C)C)Cc2ccccc2)ccc1C.COc1cc(CSC#N)ccc1OCCN=[N+]=[N-]
InChIInChI=1S/C24H32N2O4.C11H12N4O2S/c1-17-11-12-19(14-21(17)29-5)15-25-23(28)26-20(13-18-9-7-6-8-10-18)16-30-22(27)24(2,3)4;1-16-11-6-9(7-18-8-12)2-3-10(11)17-5-4-14-15-13/h6-12,14,20H,13,15-16H2,1-5H3,(H2,25,26,28);2-3,6H,4-5,7H2,1H3
InChIKeyZHHLVWJDJVWFQD-UHFFFAOYSA-N
XLogP7.10
TPSA167.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
CID 91156304
[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
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
2-[4-(2-azidoethoxy)-3-methoxyphenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 152644053
2-amino-3-methoxy-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]propanamide;hydrochloride
CID 120983886
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 38223348
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
N-[[4-(2-azidoethoxy)-3-methoxyphenyl]methyl]octadec-9-enamide
CID 54514212
(2S)-2-acetamido-3-(2-azidoethoxy)-N-benzylpropanamide
CID 44543285
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 39971359

Frequently Asked Questions

What is the IUPAC name of [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate (CID 91607262) is [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate is COc1cc(CNC(=O)NC(COC(=O)C(C)(C)C)Cc2ccccc2)ccc1C.COc1cc(CSC#N)ccc1OCCN=[N+]=[N-].
What is the InChIKey of [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
The InChIKey is ZHHLVWJDJVWFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4.C11H12N4O2S/c1-17-11-12-19(14-21(17)29-5)15-25-23(28)26-20(13-18-9-7-6-8-10-18)16-30-22(27)24(2,3)4;1-16-11-6-9(7-18-8-12)2-3-10(11)17-5-4-14-15-13/h6-12,14,20H,13,15-16H2,1-5H3,(H2,25,26,28);2-3,6H,4-5,7H2,1H3.
What are the key properties of [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate?
[4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate has a molecular weight of 676.84 g/mol, XLogP of 7.10, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-azidoethoxy)-3-methoxyphenyl]methyl thiocyanate;[2-[(3-methoxy-4-methylphenyl)methylcarbamoylamino]-3-phenylpropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91607262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).