N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine

C22H27N2O3PS — CID 59788397

IUPACN-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine
SMILESCCOP(=O)(CN(Cc1ccccc1)C(c1ccccn1)c1cccs1)OCC
InChIInChI=1S/C22H27N2O3PS/c1-3-26-28(25,27-4-2)18-24(17-19-11-6-5-7-12-19)22(21-14-10-16-29-21)20-13-8-9-15-23-20/h5-16,22H,3-4,17-18H2,1-2H3
InChIKeyNFAOVYBWCBEFEA-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.96
Rot. Bonds11

About N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine

N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine (PubChem CID 59788397) has the molecular formula C22H27N2O3PS and a molecular weight of 430.51 g/mol. Its IUPAC name is N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine
PubChem CID59788397
Molecular FormulaC22H27N2O3PS
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC NameN-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine
SMILESCCOP(=O)(CN(Cc1ccccc1)C(c1ccccn1)c1cccs1)OCC
InChIInChI=1S/C22H27N2O3PS/c1-3-26-28(25,27-4-2)18-24(17-19-11-6-5-7-12-19)22(21-14-10-16-29-21)20-13-8-9-15-23-20/h5-16,22H,3-4,17-18H2,1-2H3
InChIKeyNFAOVYBWCBEFEA-UHFFFAOYSA-N
XLogP5.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-3-phenylpropan-1-ol
CID 12965017
(2S)-2-[benzyl(diethoxyphosphorylmethyl)amino]-2-phenylethanol
CID 11314906
2-[1,2-bis(diethoxyphosphoryl)ethyl]pyridine
CID 11810977
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
[(1S)-2-diethoxyphosphoryl-1-pyridin-2-ylethyl] acetate
CID 11255066
N-methyl-1-phenyl-1-pyridin-2-yl-N-(pyridin-4-ylmethyl)methanamine
CID 84591336
N-(3-diethoxyphosphoryl-3-thiophen-2-ylpropyl)-N-phenylmethoxyacetamide
CID 16664922
2-(diethoxyphosphorylmethylsulfonyl)pyridine
CID 23421466
azane;[[benzyl(ethyl)amino]-[ethoxy(oxido)phosphoryl]methyl]-ethoxyphosphinate;platinum(2+)
CID 25169005
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
5-(diethoxyphosphorylmethyl)-N,N-diphenylpyridin-2-amine
CID 88888038
3-benzyl-1-(diethoxyphosphorylmethyl)-1-methylurea
CID 10781532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine?
The IUPAC name of N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine (CID 59788397) is N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine is CCOP(=O)(CN(Cc1ccccc1)C(c1ccccn1)c1cccs1)OCC.
What is the InChIKey of N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine?
The InChIKey is NFAOVYBWCBEFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O3PS/c1-3-26-28(25,27-4-2)18-24(17-19-11-6-5-7-12-19)22(21-14-10-16-29-21)20-13-8-9-15-23-20/h5-16,22H,3-4,17-18H2,1-2H3.
What are the key properties of N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine?
N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine has a molecular weight of 430.51 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(diethoxyphosphorylmethyl)-1-pyridin-2-yl-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 59788397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).