2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride

C20H27Cl2N3O — CID 119847246

IUPAC2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C20H25N3O.2ClH/c21-19-8-6-16(7-9-19)13-20(24)22-14-17-4-3-5-18(12-17)15-23-10-1-2-11-23;;/h3-9,12H,1-2,10-11,13-15,21H2,(H,22,24);2*1H
InChIKeyUWBSECHUOCLBNU-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride

2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride (PubChem CID 119847246) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
PubChem CID119847246
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
SMILESCl.Cl.Nc1ccc(CC(=O)NCc2cccc(CN3CCCC3)c2)cc1
InChIInChI=1S/C20H25N3O.2ClH/c21-19-8-6-16(7-9-19)13-20(24)22-14-17-4-3-5-18(12-17)15-23-10-1-2-11-23;;/h3-9,12H,1-2,10-11,13-15,21H2,(H,22,24);2*1H
InChIKeyUWBSECHUOCLBNU-UHFFFAOYSA-N
XLogP3.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
2-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 119847245
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979
N-[2-[[3-(azepan-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-3-carboxamide
CID 49086013
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119738924
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119847231
4-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 126788876
2-(4-aminophenyl)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119749209

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride (CID 119847246) is 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride is Cl.Cl.Nc1ccc(CC(=O)NCc2cccc(CN3CCCC3)c2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride?
The InChIKey is UWBSECHUOCLBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c21-19-8-6-16(7-9-19)13-20(24)22-14-17-4-3-5-18(12-17)15-23-10-1-2-11-23;;/h3-9,12H,1-2,10-11,13-15,21H2,(H,22,24);2*1H.
What are the key properties of 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride?
2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride is sourced from PubChem (CID 119847246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).