2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride

C14H22Cl3N3O — CID 119838988

IUPAC2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O.2ClH/c15-13-4-2-12(3-5-13)11-17-6-1-7-18(9-8-17)14(19)10-16;;/h2-5H,1,6-11,16H2;2*1H
InChIKeyUGZMIXOOFNBQMO-UHFFFAOYSA-N
MW354.71 g/mol
LogP2.18
Rot. Bonds3

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

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (PubChem CID 119838988) has the molecular formula C14H22Cl3N3O and a molecular weight of 354.71 g/mol. Its IUPAC name is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
PubChem CID119838988
Molecular FormulaC14H22Cl3N3O
Molecular Weight354.71 g/mol
Exact Mass353.08
IUPAC Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H20ClN3O.2ClH/c15-13-4-2-12(3-5-13)11-17-6-1-7-18(9-8-17)14(19)10-16;;/h2-5H,1,6-11,16H2;2*1H
InChIKeyUGZMIXOOFNBQMO-UHFFFAOYSA-N
XLogP2.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119838966
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55685393
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119839003
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838924
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-pyrrolidin-2-ylethanone
CID 119839004
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 119838955
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride (CID 119838988) is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride is Cl.Cl.NCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The InChIKey is UGZMIXOOFNBQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O.2ClH/c15-13-4-2-12(3-5-13)11-17-6-1-7-18(9-8-17)14(19)10-16;;/h2-5H,1,6-11,16H2;2*1H.
What are the key properties of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride?
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride has a molecular weight of 354.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119838988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).