N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C21H33N3O4 — CID 119571342

IUPACN-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H33N3O4/c1-5-21(6-2,14-22)23-20(26)16-12-19(25)24(13-16)10-9-15-7-8-17(27-3)18(11-15)28-4/h7-8,11,16H,5-6,9-10,12-14,22H2,1-4H3,(H,23,26)
InChIKeyNYBXKQRDTMAGJC-UHFFFAOYSA-N
MW391.51 g/mol
LogP1.73
Rot. Bonds10

About N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 119571342) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID119571342
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C21H33N3O4/c1-5-21(6-2,14-22)23-20(26)16-12-19(25)24(13-16)10-9-15-7-8-17(27-3)18(11-15)28-4/h7-8,11,16H,5-6,9-10,12-14,22H2,1-4H3,(H,23,26)
InChIKeyNYBXKQRDTMAGJC-UHFFFAOYSA-N
XLogP1.73
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
N-[3-(aminomethyl)pentan-3-yl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119572050
N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119588084
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-[3-(aminomethyl)pentan-3-yl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119568769
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55533588
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 93018556
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 119571342) is N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is CCC(CC)(CN)NC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NYBXKQRDTMAGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-21(6-2,14-22)23-20(26)16-12-19(25)24(13-16)10-9-15-7-8-17(27-3)18(11-15)28-4/h7-8,11,16H,5-6,9-10,12-14,22H2,1-4H3,(H,23,26).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.51 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 119571342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).