benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate

C21H33N2O4P — CID 18439221

IUPACbenzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33N2O4P/c1-18(2)23(19(3)4)28(27-16-10-14-22)26-15-9-8-13-21(24)25-17-20-11-6-5-7-12-20/h5-7,11-12,18-19H,8-10,13,15-17H2,1-4H3
InChIKeyRZKDUZJZWZXFFC-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.19
Rot. Bonds14

About benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate

benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate (PubChem CID 18439221) has the molecular formula C21H33N2O4P and a molecular weight of 408.48 g/mol. Its IUPAC name is benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate.

Molecular Properties

Compound Namebenzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
PubChem CID18439221
Molecular FormulaC21H33N2O4P
Molecular Weight408.48 g/mol
Exact Mass408.22
IUPAC Namebenzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C21H33N2O4P/c1-18(2)23(19(3)4)28(27-16-10-14-22)26-15-9-8-13-21(24)25-17-20-11-6-5-7-12-20/h5-7,11-12,18-19H,8-10,13,15-17H2,1-4H3
InChIKeyRZKDUZJZWZXFFC-UHFFFAOYSA-N
XLogP5.19
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate?
The IUPAC name of benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate (CID 18439221) is benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate.
What is the SMILES notation for benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate?
The canonical SMILES for benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate is CC(C)N(C(C)C)P(OCCC#N)OCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate?
The InChIKey is RZKDUZJZWZXFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O4P/c1-18(2)23(19(3)4)28(27-16-10-14-22)26-15-9-8-13-21(24)25-17-20-11-6-5-7-12-20/h5-7,11-12,18-19H,8-10,13,15-17H2,1-4H3.
What are the key properties of benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate?
benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate has a molecular weight of 408.48 g/mol, XLogP of 5.19, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentanoate is sourced from PubChem (CID 18439221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).