1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride

C26H38ClN3O2 — CID 24736584

IUPAC1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
SMILESCOc1ccc(CN2CCC(N3CCCN(Cc4ccccc4OC)CC3)CC2)cc1.Cl
InChIInChI=1S/C26H37N3O2.ClH/c1-30-25-10-8-22(9-11-25)20-28-16-12-24(13-17-28)29-15-5-14-27(18-19-29)21-23-6-3-4-7-26(23)31-2;/h3-4,6-11,24H,5,12-21H2,1-2H3;1H
InChIKeyHNBMEUWRCZDLHQ-UHFFFAOYSA-N
MW460.06 g/mol
LogP4.30
Rot. Bonds7

About 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride

1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride (PubChem CID 24736584) has the molecular formula C26H38ClN3O2 and a molecular weight of 460.06 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
PubChem CID24736584
Molecular FormulaC26H38ClN3O2
Molecular Weight460.06 g/mol
Exact Mass459.27
IUPAC Name1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
SMILESCOc1ccc(CN2CCC(N3CCCN(Cc4ccccc4OC)CC3)CC2)cc1.Cl
InChIInChI=1S/C26H37N3O2.ClH/c1-30-25-10-8-22(9-11-25)20-28-16-12-24(13-17-28)29-15-5-14-27(18-19-29)21-23-6-3-4-7-26(23)31-2;/h3-4,6-11,24H,5,12-21H2,1-2H3;1H
InChIKeyHNBMEUWRCZDLHQ-UHFFFAOYSA-N
XLogP4.30
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.06
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
2-[(2-methoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929865
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-(1-benzylpiperidin-4-yl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1148359
1-[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]azepane;hydrochloride
CID 163326473
1-[(2-methoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine
CID 876499
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride (CID 24736584) is 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride is COc1ccc(CN2CCC(N3CCCN(Cc4ccccc4OC)CC3)CC2)cc1.Cl.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride?
The InChIKey is HNBMEUWRCZDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O2.ClH/c1-30-25-10-8-22(9-11-25)20-28-16-12-24(13-17-28)29-15-5-14-27(18-19-29)21-23-6-3-4-7-26(23)31-2;/h3-4,6-11,24H,5,12-21H2,1-2H3;1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride?
1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride has a molecular weight of 460.06 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride is sourced from PubChem (CID 24736584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).