N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide

C16H30N3O3P — CID 56960783

IUPACN-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H30N3O3P/c1-13(2)16(20)18-10-8-12-22-23(21-11-7-9-17)19(14(3)4)15(5)6/h14-15H,1,7-8,10-12H2,2-6H3,(H,18,20)
InChIKeyRDFMSVZYWIERHV-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.36
Rot. Bonds12

About N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide

N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide (PubChem CID 56960783) has the molecular formula C16H30N3O3P and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
PubChem CID56960783
Molecular FormulaC16H30N3O3P
Molecular Weight343.41 g/mol
Exact Mass343.20
IUPAC NameN-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C16H30N3O3P/c1-13(2)16(20)18-10-8-12-22-23(21-11-7-9-17)19(14(3)4)15(5)6/h14-15H,1,7-8,10-12H2,2-6H3,(H,18,20)
InChIKeyRDFMSVZYWIERHV-UHFFFAOYSA-N
XLogP3.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide (CID 56960783) is N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide?
The InChIKey is RDFMSVZYWIERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3O3P/c1-13(2)16(20)18-10-8-12-22-23(21-11-7-9-17)19(14(3)4)15(5)6/h14-15H,1,7-8,10-12H2,2-6H3,(H,18,20).
What are the key properties of N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide?
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide has a molecular weight of 343.41 g/mol, XLogP of 3.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide is sourced from PubChem (CID 56960783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).