N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C22H28ClN3O3 — CID 120648260

IUPACN-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccccc1N1CC(C(=O)N(CCCN)Cc2ccccc2)CC1=O.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-28-20-11-6-5-10-19(20)25-16-18(14-21(25)26)22(27)24(13-7-12-23)15-17-8-3-2-4-9-17;/h2-6,8-11,18H,7,12-16,23H2,1H3;1H
InChIKeyDRAFZFPOWMSLJL-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.85
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120648260) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120648260
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccccc1N1CC(C(=O)N(CCCN)Cc2ccccc2)CC1=O.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-28-20-11-6-5-10-19(20)25-16-18(14-21(25)26)22(27)24(13-7-12-23)15-17-8-3-2-4-9-17;/h2-6,8-11,18H,7,12-16,23H2,1H3;1H
InChIKeyDRAFZFPOWMSLJL-UHFFFAOYSA-N
XLogP2.85
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminopropyl)-N-benzyl-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide;hydrochloride
CID 120649054
(3S)-1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 9449928
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55582309
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
methyl (2R)-2-[[(3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoate
CID 42569429
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
1-(5-chloro-2-methoxyphenyl)-N-ethyl-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55594663
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
(3R)-N-benzyl-1-(2,4-dimethoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 9351346
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120648260) is N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is COc1ccccc1N1CC(C(=O)N(CCCN)Cc2ccccc2)CC1=O.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DRAFZFPOWMSLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-28-20-11-6-5-10-19(20)25-16-18(14-21(25)26)22(27)24(13-7-12-23)15-17-8-3-2-4-9-17;/h2-6,8-11,18H,7,12-16,23H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120648260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).