N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide

C14H19N2O4P — CID 13292702

IUPACN-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
SMILESCCOP(=O)(CN(CC#N)C(=O)c1ccccc1)OCC
InChIInChI=1S/C14H19N2O4P/c1-3-19-21(18,20-4-2)12-16(11-10-15)14(17)13-8-6-5-7-9-13/h5-9H,3-4,11-12H2,1-2H3
InChIKeyBUVLJWFMFHPLPQ-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.88
Rot. Bonds8

About N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide

N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide (PubChem CID 13292702) has the molecular formula C14H19N2O4P and a molecular weight of 310.29 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
PubChem CID13292702
Molecular FormulaC14H19N2O4P
Molecular Weight310.29 g/mol
Exact Mass310.11
IUPAC NameN-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide
SMILESCCOP(=O)(CN(CC#N)C(=O)c1ccccc1)OCC
InChIInChI=1S/C14H19N2O4P/c1-3-19-21(18,20-4-2)12-16(11-10-15)14(17)13-8-6-5-7-9-13/h5-9H,3-4,11-12H2,1-2H3
InChIKeyBUVLJWFMFHPLPQ-UHFFFAOYSA-N
XLogP2.88
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(diethoxyphosphorylmethyl)-N-prop-2-enylbenzamide
CID 2173614
N,N-bis(cyanomethyl)-4-ethoxybenzamide
CID 710517
4-benzamido-N-(cyanomethyl)-N-propylbenzamide
CID 52729751
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
CID 174412487
CID 174412487
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
3-benzyl-1-(diethoxyphosphorylmethyl)-1-methylurea
CID 10781532
N-(diethoxyphosphorylmethyl)-4-iodo-N-methylbenzamide
CID 2872148
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
(E)-4-diethoxyphosphoryl-3-phenylbut-2-enoic acid
CID 87453545

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide?
The IUPAC name of N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide (CID 13292702) is N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide.
What is the SMILES notation for N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide?
The canonical SMILES for N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide is CCOP(=O)(CN(CC#N)C(=O)c1ccccc1)OCC.
What is the InChIKey of N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide?
The InChIKey is BUVLJWFMFHPLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O4P/c1-3-19-21(18,20-4-2)12-16(11-10-15)14(17)13-8-6-5-7-9-13/h5-9H,3-4,11-12H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide?
N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide has a molecular weight of 310.29 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(diethoxyphosphorylmethyl)benzamide is sourced from PubChem (CID 13292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).