N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride

C22H37Cl2N3O2 — CID 120645726

IUPACN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)NCc2ccccc2CN2CCCCCC2)CCNCC1.Cl.Cl
InChIInChI=1S/C22H35N3O2.2ClH/c1-27-18-22(10-12-23-13-11-22)21(26)24-16-19-8-4-5-9-20(19)17-25-14-6-2-3-7-15-25;;/h4-5,8-9,23H,2-3,6-7,10-18H2,1H3,(H,24,26);2*1H
InChIKeyVVIUXCUEOSPBNZ-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.54
Rot. Bonds7

About N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride (PubChem CID 120645726) has the molecular formula C22H37Cl2N3O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
PubChem CID120645726
Molecular FormulaC22H37Cl2N3O2
Molecular Weight446.46 g/mol
Exact Mass445.23
IUPAC NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)NCc2ccccc2CN2CCCCCC2)CCNCC1.Cl.Cl
InChIInChI=1S/C22H35N3O2.2ClH/c1-27-18-22(10-12-23-13-11-22)21(26)24-16-19-8-4-5-9-20(19)17-25-14-6-2-3-7-15-25;;/h4-5,8-9,23H,2-3,6-7,10-18H2,1H3,(H,24,26);2*1H
InChIKeyVVIUXCUEOSPBNZ-UHFFFAOYSA-N
XLogP3.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methoxymethyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120618108
N-[(2-bromophenyl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120620352
N-benzyl-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616012
4-(methoxymethyl)-N-[(2-pyrazol-1-ylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120624401
4-(methoxymethyl)-N-[[2-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 120624410
4-(methoxymethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 120641523
4-(methoxymethyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 120623903
4-(methoxymethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;dihydrochloride
CID 120615837
4-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120621722
N-(furan-2-ylmethyl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120647952
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119869683
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119836245

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride (CID 120645726) is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride is COCC1(C(=O)NCc2ccccc2CN2CCCCCC2)CCNCC1.Cl.Cl.
What is the InChIKey of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
The InChIKey is VVIUXCUEOSPBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2.2ClH/c1-27-18-22(10-12-23-13-11-22)21(26)24-16-19-8-4-5-9-20(19)17-25-14-6-2-3-7-15-25;;/h4-5,8-9,23H,2-3,6-7,10-18H2,1H3,(H,24,26);2*1H.
What are the key properties of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride?
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride has a molecular weight of 446.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120645726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).