2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride

C21H29Cl2N3O3 — CID 119897115

IUPAC2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCOc1cc(CN2CCC(NC(=O)Cc3ccc(N)cc3)C2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-19-9-16(10-20(12-19)27-2)13-24-8-7-18(14-24)23-21(25)11-15-3-5-17(22)6-4-15;;/h3-6,9-10,12,18H,7-8,11,13-14,22H2,1-2H3,(H,23,25);2*1H
InChIKeyDPZCCCQQFVEKEZ-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.06
Rot. Bonds7

About 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride

2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride (PubChem CID 119897115) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
PubChem CID119897115
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
SMILESCOc1cc(CN2CCC(NC(=O)Cc3ccc(N)cc3)C2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-26-19-9-16(10-20(12-19)27-2)13-24-8-7-18(14-24)23-21(25)11-15-3-5-17(22)6-4-15;;/h3-6,9-10,12,18H,7-8,11,13-14,22H2,1-2H3,(H,23,25);2*1H
InChIKeyDPZCCCQQFVEKEZ-UHFFFAOYSA-N
XLogP3.06
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butanamide
CID 119897168
2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 166301892
1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
CID 124777389
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 71921942
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-methoxypiperidine-4-carboxamide
CID 119897156
2-(4-aminophenyl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 119815353
N-[[1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723951
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163351114
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
1-[(4-aminophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 126490088
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 167940401
3,3,3-trifluoro-N-[(3R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]propanamide
CID 100717220

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride (CID 119897115) is 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride is COc1cc(CN2CCC(NC(=O)Cc3ccc(N)cc3)C2)cc(OC)c1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride?
The InChIKey is DPZCCCQQFVEKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.2ClH/c1-26-19-9-16(10-20(12-19)27-2)13-24-8-7-18(14-24)23-21(25)11-15-3-5-17(22)6-4-15;;/h3-6,9-10,12,18H,7-8,11,13-14,22H2,1-2H3,(H,23,25);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride?
2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119897115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).