benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate

C23H33N2O4P — CID 11080535

IUPACbenzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate
SMILESCC(C)N(C(C)C)P(OCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H33N2O4P/c1-19(2)25(20(3)4)30(29-18-22-13-9-6-10-14-22)28-16-15-24-23(26)27-17-21-11-7-5-8-12-21/h5-14,19-20H,15-18H2,1-4H3,(H,24,26)
InChIKeyZYOCOCOAFNUMEQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP5.49
Rot. Bonds12

About benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate

benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate (PubChem CID 11080535) has the molecular formula C23H33N2O4P and a molecular weight of 432.50 g/mol. Its IUPAC name is benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate
PubChem CID11080535
Molecular FormulaC23H33N2O4P
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Namebenzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate
SMILESCC(C)N(C(C)C)P(OCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H33N2O4P/c1-19(2)25(20(3)4)30(29-18-22-13-9-6-10-14-22)28-16-15-24-23(26)27-17-21-11-7-5-8-12-21/h5-14,19-20H,15-18H2,1-4H3,(H,24,26)
InChIKeyZYOCOCOAFNUMEQ-UHFFFAOYSA-N
XLogP5.49
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate?
The IUPAC name of benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate (CID 11080535) is benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate is CC(C)N(C(C)C)P(OCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate?
The InChIKey is ZYOCOCOAFNUMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N2O4P/c1-19(2)25(20(3)4)30(29-18-22-13-9-6-10-14-22)28-16-15-24-23(26)27-17-21-11-7-5-8-12-21/h5-14,19-20H,15-18H2,1-4H3,(H,24,26).
What are the key properties of benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate?
benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate has a molecular weight of 432.50 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[di(propan-2-yl)amino]-phenylmethoxyphosphanyl]oxyethyl]carbamate is sourced from PubChem (CID 11080535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).