N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride

C20H33Cl2N3O — CID 119869680

IUPACN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)NCc1ccccc1CN1CCCCCC1
InChIInChI=1S/C20H31N3O.2ClH/c24-20(14-19-10-7-11-21-19)22-15-17-8-3-4-9-18(17)16-23-12-5-1-2-6-13-23;;/h3-4,8-9,19,21H,1-2,5-7,10-16H2,(H,22,24);2*1H
InChIKeyLFKWRSVAQBOOKT-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.66
Rot. Bonds6

About N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride (PubChem CID 119869680) has the molecular formula C20H33Cl2N3O and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
PubChem CID119869680
Molecular FormulaC20H33Cl2N3O
Molecular Weight402.41 g/mol
Exact Mass401.20
IUPAC NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)NCc1ccccc1CN1CCCCCC1
InChIInChI=1S/C20H31N3O.2ClH/c24-20(14-19-10-7-11-21-19)22-15-17-8-3-4-9-18(17)16-23-12-5-1-2-6-13-23;;/h3-4,8-9,19,21H,1-2,5-7,10-16H2,(H,22,24);2*1H
InChIKeyLFKWRSVAQBOOKT-UHFFFAOYSA-N
XLogP3.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119940864
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 119836618
N-[[2-(methoxymethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 61363866
N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119697590
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119845632
N-[(2-phenylsulfanylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119777713
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119751238
N-[(2-phenylmethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119736953
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119847394
N-[(2,3-dimethoxyphenyl)methyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119708902
N-(2-piperidin-1-ylethyl)-2-pyrrolidin-2-ylacetamide
CID 54967426
2-pyrrolidin-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61365999

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride?
The IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride (CID 119869680) is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride?
The canonical SMILES for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)NCc1ccccc1CN1CCCCCC1.
What is the InChIKey of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride?
The InChIKey is LFKWRSVAQBOOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O.2ClH/c24-20(14-19-10-7-11-21-19)22-15-17-8-3-4-9-18(17)16-23-12-5-1-2-6-13-23;;/h3-4,8-9,19,21H,1-2,5-7,10-16H2,(H,22,24);2*1H.
What are the key properties of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride?
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride has a molecular weight of 402.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide;dihydrochloride is sourced from PubChem (CID 119869680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).