[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride

C20H32Cl3N3O2 — CID 120640799

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O2.2ClH/c1-26-16-20(7-9-22-10-8-20)19(25)24-12-2-11-23(13-14-24)15-17-3-5-18(21)6-4-17;;/h3-6,22H,2,7-16H2,1H3;2*1H
InChIKeyJIDFBCKGHUCHIE-UHFFFAOYSA-N
MW452.85 g/mol
LogP3.23
Rot. Bonds5

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (PubChem CID 120640799) has the molecular formula C20H32Cl3N3O2 and a molecular weight of 452.85 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
PubChem CID120640799
Molecular FormulaC20H32Cl3N3O2
Molecular Weight452.85 g/mol
Exact Mass451.16
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CCNCC1.Cl.Cl
InChIInChI=1S/C20H30ClN3O2.2ClH/c1-26-16-20(7-9-22-10-8-20)19(25)24-12-2-11-23(13-14-24)15-17-3-5-18(21)6-4-17;;/h3-6,22H,2,7-16H2,1H3;2*1H
InChIKeyJIDFBCKGHUCHIE-UHFFFAOYSA-N
XLogP3.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640711
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120641411
2-[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 120640227
[4-(2-methoxyethyl)piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640752
[4-[4-(methoxymethyl)piperidine-4-carbonyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120624280
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride
CID 120640847
[4-(methoxymethyl)piperidin-4-yl]-(1,4-thiazepan-4-yl)methanone;hydrochloride
CID 120648013
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone
CID 120640848
[4-[4-(methoxymethyl)piperidine-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120620661
3,9-diazaspiro[5.6]dodecan-9-yl-[1-(methoxymethyl)cyclopropyl]methanone;hydrochloride
CID 154907919
(4-benzylpiperazin-1-yl)-(4-propylpiperidin-4-yl)methanone
CID 113231360
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 74245884

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride (CID 120640799) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is COCC1(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)CCNCC1.Cl.Cl.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
The InChIKey is JIDFBCKGHUCHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.2ClH/c1-26-16-20(7-9-22-10-8-20)19(25)24-12-2-11-23(13-14-24)15-17-3-5-18(21)6-4-17;;/h3-6,22H,2,7-16H2,1H3;2*1H.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride has a molecular weight of 452.85 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(methoxymethyl)piperidin-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120640799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).