3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile

C25H47N2O3P — CID 134245368

IUPAC3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCC[C@@H]1CCCC1CC1(C)CCC1
InChIInChI=1S/C25H47N2O3P/c1-21(2)27(22(3)4)31(29-17-9-15-26)30-19-18-28-16-7-12-23-10-6-11-24(23)20-25(5)13-8-14-25/h21-24H,6-14,16-20H2,1-5H3/t23-,24?,31?/m0/s1
InChIKeyBUUMCCHUWUSZQA-VVTYCJQISA-N
MW454.64 g/mol
LogP7.07
Rot. Bonds16

About 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 134245368) has the molecular formula C25H47N2O3P and a molecular weight of 454.64 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile
PubChem CID134245368
Molecular FormulaC25H47N2O3P
Molecular Weight454.64 g/mol
Exact Mass454.33
IUPAC Name3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCOCCC[C@@H]1CCCC1CC1(C)CCC1
InChIInChI=1S/C25H47N2O3P/c1-21(2)27(22(3)4)31(29-17-9-15-26)30-19-18-28-16-7-12-23-10-6-11-24(23)20-25(5)13-8-14-25/h21-24H,6-14,16-20H2,1-5H3/t23-,24?,31?/m0/s1
InChIKeyBUUMCCHUWUSZQA-VVTYCJQISA-N
XLogP7.07
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 57.07
H-Bond Donors ≤ 50
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 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile (CID 134245368) is 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCOCCC[C@@H]1CCCC1CC1(C)CCC1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile?
The InChIKey is BUUMCCHUWUSZQA-VVTYCJQISA-N. The full InChI is InChI=1S/C25H47N2O3P/c1-21(2)27(22(3)4)31(29-17-9-15-26)30-19-18-28-16-7-12-23-10-6-11-24(23)20-25(5)13-8-14-25/h21-24H,6-14,16-20H2,1-5H3/t23-,24?,31?/m0/s1.
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 454.64 g/mol, XLogP of 7.07, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 134245368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).