2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal

C16H22N3O4P — CID 22976955

IUPAC2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal
SMILESCOc1ccc(CN2CCC(CC(C=O)/N=P/N)C2=O)c(OC)c1
InChIInChI=1S/C16H22N3O4P/c1-22-14-4-3-12(15(8-14)23-2)9-19-6-5-11(16(19)21)7-13(10-20)18-24-17/h3-4,8,10-11,13H,5-7,9H2,1-2H3,(H2,17,18)
InChIKeyCUQMPAQEWCGHQA-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.01
Rot. Bonds8

About 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal

2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal (PubChem CID 22976955) has the molecular formula C16H22N3O4P and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal
PubChem CID22976955
Molecular FormulaC16H22N3O4P
Molecular Weight351.34 g/mol
Exact Mass351.13
IUPAC Name2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal
SMILESCOc1ccc(CN2CCC(CC(C=O)/N=P/N)C2=O)c(OC)c1
InChIInChI=1S/C16H22N3O4P/c1-22-14-4-3-12(15(8-14)23-2)9-19-6-5-11(16(19)21)7-13(10-20)18-24-17/h3-4,8,10-11,13H,5-7,9H2,1-2H3,(H2,17,18)
InChIKeyCUQMPAQEWCGHQA-UHFFFAOYSA-N
XLogP2.01
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 91490455
[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 170340198
(3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680344
(3R,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 86680349
(5S,7S)-7-amino-2-[(2,4-dimethoxyphenyl)methyl]-2-azaspiro[4.5]decan-1-one
CID 58237137
1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
CID 139953981
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97032922
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 83290643
2-[1-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 142761083
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
methyl (3S,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 86680346

Frequently Asked Questions

What is the IUPAC name of 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal?
The IUPAC name of 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal (CID 22976955) is 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal.
What is the SMILES notation for 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal?
The canonical SMILES for 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal is COc1ccc(CN2CCC(CC(C=O)/N=P/N)C2=O)c(OC)c1.
What is the InChIKey of 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal?
The InChIKey is CUQMPAQEWCGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O4P/c1-22-14-4-3-12(15(8-14)23-2)9-19-6-5-11(16(19)21)7-13(10-20)18-24-17/h3-4,8,10-11,13H,5-7,9H2,1-2H3,(H2,17,18).
What are the key properties of 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal?
2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal has a molecular weight of 351.34 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminophosphanylideneamino)-3-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanal is sourced from PubChem (CID 22976955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).