2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide

C20H30N3O4P — CID 158653354

IUPAC2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C(=O)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C20H30N3O4P/c1-15(2)23(16(3)4)28(26-13-8-12-21)27-14-11-19(24)17-9-6-7-10-18(17)20(25)22-5/h6-7,9-10,15-16H,8,11,13-14H2,1-5H3,(H,22,25)
InChIKeyIBVBIRIVKSYMPW-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.91
Rot. Bonds12

About 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide

2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide (PubChem CID 158653354) has the molecular formula C20H30N3O4P and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide
PubChem CID158653354
Molecular FormulaC20H30N3O4P
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C(=O)CCOP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C20H30N3O4P/c1-15(2)23(16(3)4)28(26-13-8-12-21)27-14-11-19(24)17-9-6-7-10-18(17)20(25)22-5/h6-7,9-10,15-16H,8,11,13-14H2,1-5H3,(H,22,25)
InChIKeyIBVBIRIVKSYMPW-UHFFFAOYSA-N
XLogP3.91
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
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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Related Compounds

3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330
9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031
3-[[di(propan-2-yl)amino]-(2-ethylsulfonylethoxy)phosphanyl]oxypropanenitrile
CID 76660393
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738
3-[2-(dimethylamino)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88576258
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
N-[(2S,3S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-1-methoxybutan-2-yl]-4-phenyldiazenylbenzamide
CID 163974028
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
3-[[di(propan-2-yl)amino]-prop-2-ynoxyphosphanyl]oxypropanenitrile
CID 166792181
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
3-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10303642

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide?
The IUPAC name of 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide (CID 158653354) is 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide.
What is the SMILES notation for 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide?
The canonical SMILES for 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide is CNC(=O)c1ccccc1C(=O)CCOP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide?
The InChIKey is IBVBIRIVKSYMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N3O4P/c1-15(2)23(16(3)4)28(26-13-8-12-21)27-14-11-19(24)17-9-6-7-10-18(17)20(25)22-5/h6-7,9-10,15-16H,8,11,13-14H2,1-5H3,(H,22,25).
What are the key properties of 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide?
2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide has a molecular weight of 407.45 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoyl]-N-methylbenzamide is sourced from PubChem (CID 158653354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).