[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate

C32H33N2O8P — CID 178172635

IUPAC[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate
SMILESCN(CCc1ccccn1)C(=O)OCOC(=O)Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C32H33N2O8P/c1-34(21-19-29-14-8-9-20-33-29)32(36)39-25-38-31(35)22-26-15-17-30(18-16-26)42-43(37,40-23-27-10-4-2-5-11-27)41-24-28-12-6-3-7-13-28/h2-18,20H,19,21-25H2,1H3
InChIKeyZXLIGNHFBCPCMV-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.36
Rot. Bonds15

About [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate

[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate (PubChem CID 178172635) has the molecular formula C32H33N2O8P and a molecular weight of 604.60 g/mol. Its IUPAC name is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate.

Molecular Properties

Compound Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate
PubChem CID178172635
Molecular FormulaC32H33N2O8P
Molecular Weight604.60 g/mol
Exact Mass604.20
IUPAC Name[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate
SMILESCN(CCc1ccccn1)C(=O)OCOC(=O)Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C32H33N2O8P/c1-34(21-19-29-14-8-9-20-33-29)32(36)39-25-38-31(35)22-26-15-17-30(18-16-26)42-43(37,40-23-27-10-4-2-5-11-27)41-24-28-12-6-3-7-13-28/h2-18,20H,19,21-25H2,1H3
InChIKeyZXLIGNHFBCPCMV-UHFFFAOYSA-N
XLogP6.36
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-phenoxy-N-(2-pyridin-2-ylethyl)benzamide
CID 78796251
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-3-phenylpropanoate
CID 178172633
4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
[4-bis(phenylmethoxy)phosphoryloxyphenyl] acetate
CID 163952948
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
4-fluoro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;oxalic acid
CID 90483378
N-[(4-ethoxyphenyl)methyl]-4-ethyl-N-(2-pyridin-2-ylethyl)benzamide
CID 1057393
2-(4-aminophenyl)-N-[2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoethyl]acetamide;dihydrochloride
CID 119873300
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
2-[4-[methyl(phenylmethoxy)phosphoryl]oxyphenyl]acetic acid
CID 158628766

Frequently Asked Questions

What is the IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate?
The IUPAC name of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate (CID 178172635) is [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate.
What is the SMILES notation for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate?
The canonical SMILES for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate is CN(CCc1ccccn1)C(=O)OCOC(=O)Cc1ccc(OP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate?
The InChIKey is ZXLIGNHFBCPCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O8P/c1-34(21-19-29-14-8-9-20-33-29)32(36)39-25-38-31(35)22-26-15-17-30(18-16-26)42-43(37,40-23-27-10-4-2-5-11-27)41-24-28-12-6-3-7-13-28/h2-18,20H,19,21-25H2,1H3.
What are the key properties of [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate?
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate has a molecular weight of 604.60 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl 2-[4-bis(phenylmethoxy)phosphoryloxyphenyl]acetate is sourced from PubChem (CID 178172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).