1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

C18H28Cl3N3O — CID 119839003

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O.2ClH/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17;;/h4-7,17,20H,1-3,8-14H2;2*1H
InChIKeyUPWXXZXQCRHMDJ-UHFFFAOYSA-N
MW408.80 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 119839003) has the molecular formula C18H28Cl3N3O and a molecular weight of 408.80 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID119839003
Molecular FormulaC18H28Cl3N3O
Molecular Weight408.80 g/mol
Exact Mass407.13
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O.2ClH/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17;;/h4-7,17,20H,1-3,8-14H2;2*1H
InChIKeyUPWXXZXQCRHMDJ-UHFFFAOYSA-N
XLogP3.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119832684
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119838980
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;hydrochloride
CID 119771317
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
2-pyrrolidin-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 61365999

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (CID 119839003) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is UPWXXZXQCRHMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O.2ClH/c19-16-6-4-15(5-7-16)14-21-9-2-10-22(12-11-21)18(23)13-17-3-1-8-20-17;;/h4-7,17,20H,1-3,8-14H2;2*1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 408.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 119839003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).