N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide

C19H36N3O4P — CID 159603289

IUPACN-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide
SMILES[C-]#[N+]CCOP(OC(CCC(=O)CC)CNC(=O)CC)N(C(C)C)C(C)C
InChIInChI=1S/C19H36N3O4P/c1-8-17(23)10-11-18(14-21-19(24)9-2)26-27(25-13-12-20-7)22(15(3)4)16(5)6/h15-16,18H,8-14H2,1-6H3,(H,21,24)
InChIKeyFRINPRDBJZCPQK-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.94
Rot. Bonds15

About N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide

N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide (PubChem CID 159603289) has the molecular formula C19H36N3O4P and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide.

Molecular Properties

Compound NameN-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide
PubChem CID159603289
Molecular FormulaC19H36N3O4P
Molecular Weight401.49 g/mol
Exact Mass401.24
IUPAC NameN-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide
SMILES[C-]#[N+]CCOP(OC(CCC(=O)CC)CNC(=O)CC)N(C(C)C)C(C)C
InChIInChI=1S/C19H36N3O4P/c1-8-17(23)10-11-18(14-21-19(24)9-2)26-27(25-13-12-20-7)22(15(3)4)16(5)6/h15-16,18H,8-14H2,1-6H3,(H,21,24)
InChIKeyFRINPRDBJZCPQK-UHFFFAOYSA-N
XLogP3.94
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide?
The IUPAC name of N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide (CID 159603289) is N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide.
What is the SMILES notation for N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide?
The canonical SMILES for N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide is [C-]#[N+]CCOP(OC(CCC(=O)CC)CNC(=O)CC)N(C(C)C)C(C)C.
What is the InChIKey of N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide?
The InChIKey is FRINPRDBJZCPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N3O4P/c1-8-17(23)10-11-18(14-21-19(24)9-2)26-27(25-13-12-20-7)22(15(3)4)16(5)6/h15-16,18H,8-14H2,1-6H3,(H,21,24).
What are the key properties of N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide?
N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide has a molecular weight of 401.49 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-oxoheptyl]propanamide is sourced from PubChem (CID 159603289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).