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

C17H26Cl3N3O — CID 119838980

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O.2ClH/c18-15-6-4-14(5-7-15)13-20-9-2-10-21(12-11-20)17(22)16-3-1-8-19-16;;/h4-7,16,19H,1-3,8-13H2;2*1H/t16-;;/m0../s1
InChIKeyYBSCBQOWTUSXOI-SQKCAUCHSA-N
MW394.77 g/mol
LogP2.97
Rot. Bonds3

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

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride (PubChem CID 119838980) has the molecular formula C17H26Cl3N3O and a molecular weight of 394.77 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
PubChem CID119838980
Molecular FormulaC17H26Cl3N3O
Molecular Weight394.77 g/mol
Exact Mass393.11
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C([C@@H]1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClN3O.2ClH/c18-15-6-4-14(5-7-15)13-20-9-2-10-21(12-11-20)17(22)16-3-1-8-19-16;;/h4-7,16,19H,1-3,8-13H2;2*1H/t16-;;/m0../s1
InChIKeyYBSCBQOWTUSXOI-SQKCAUCHSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 119838937
(4-benzyl-1,4-diazepan-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 119399417
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-piperidin-2-ylmethanone
CID 119838880
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
(4R)-4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 97078057
1-[(4-chlorophenyl)methyl]-4-(pyrrolidine-2-carbonyl)piperazin-2-one
CID 119330488
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119838929

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride (CID 119838980) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@@H]1CCCN1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
The InChIKey is YBSCBQOWTUSXOI-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H24ClN3O.2ClH/c18-15-6-4-14(5-7-15)13-20-9-2-10-21(12-11-20)17(22)16-3-1-8-19-16;;/h4-7,16,19H,1-3,8-13H2;2*1H/t16-;;/m0../s1.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride has a molecular weight of 394.77 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 119838980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).