[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

C25H34N2O5 — CID 22507327

IUPAC[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN(C(N)=O)C(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C25H34N2O5/c1-16-7-8-18(13-17(16)2)10-12-22(32-23(29)25(3,4)5)27(24(26)30)15-19-9-11-20(28)21(14-19)31-6/h7-9,11,13-14,22,28H,10,12,15H2,1-6H3,(H2,26,30)
InChIKeyJTFKSAGAIWYQDV-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.45
Rot. Bonds8

About [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate

[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 22507327) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
PubChem CID22507327
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN(C(N)=O)C(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C25H34N2O5/c1-16-7-8-18(13-17(16)2)10-12-22(32-23(29)25(3,4)5)27(24(26)30)15-19-9-11-20(28)21(14-19)31-6/h7-9,11,13-14,22,28H,10,12,15H2,1-6H3,(H2,26,30)
InChIKeyJTFKSAGAIWYQDV-UHFFFAOYSA-N
XLogP4.45
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
[2-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl-carbamothioylamino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate
CID 22507393
[2-[(3,4-dimethylphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methylsulfanylcarbamoyloxy]propyl] 2,2-dimethylpropanoate
CID 22507340
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929356
[3-(3,4-dimethylphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 10115388
2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120
2-methoxy-4-[(3S)-3-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]pentyl]phenol
CID 147848254

Frequently Asked Questions

What is the IUPAC name of [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate (CID 22507327) is [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is COc1cc(CN(C(N)=O)C(CCc2ccc(C)c(C)c2)OC(=O)C(C)(C)C)ccc1O.
What is the InChIKey of [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is JTFKSAGAIWYQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16-7-8-18(13-17(16)2)10-12-22(32-23(29)25(3,4)5)27(24(26)30)15-19-9-11-20(28)21(14-19)31-6/h7-9,11,13-14,22,28H,10,12,15H2,1-6H3,(H2,26,30).
What are the key properties of [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate?
[1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 442.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[carbamoyl-[(4-hydroxy-3-methoxyphenyl)methyl]amino]-3-(3,4-dimethylphenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22507327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).