propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H34N2O6 — CID 141365835

IUPACpropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(COc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H34N2O6/c1-16(2)23(27-25(29)33-17(3)4)24(28)26-20(15-32-19-10-8-7-9-11-19)18-12-13-21(30-5)22(14-18)31-6/h7-14,16-17,20,23H,15H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyBFMCEMUIPOWCAT-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.10
Rot. Bonds11

About propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141365835) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141365835
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Namepropan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOc1ccc(C(COc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC
InChIInChI=1S/C25H34N2O6/c1-16(2)23(27-25(29)33-17(3)4)24(28)26-20(15-32-19-10-8-7-9-11-19)18-12-13-21(30-5)22(14-18)31-6/h7-14,16-17,20,23H,15H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyBFMCEMUIPOWCAT-UHFFFAOYSA-N
XLogP4.10
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenylmethoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 141365825
[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]hydrazine
CID 105212929
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
CID 23377339
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
N-[1-(3,4-dimethoxyphenyl)propyl]-4-phenoxybutanamide
CID 132653922
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
(2S)-2-(carbamoylamino)-N-[(1S)-2-phenoxy-1-phenylethyl]propanamide
CID 95616236
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
benzyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]butanoate
CID 10668248
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 141365835) is propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1ccc(C(COc2ccccc2)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1OC.
What is the InChIKey of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BFMCEMUIPOWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-16(2)23(27-25(29)33-17(3)4)24(28)26-20(15-32-19-10-8-7-9-11-19)18-12-13-21(30-5)22(14-18)31-6/h7-14,16-17,20,23H,15H2,1-6H3,(H,26,28)(H,27,29).
What are the key properties of propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 458.56 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[[1-(3,4-dimethoxyphenyl)-2-phenoxyethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141365835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).