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

C15H24Cl3N3O — CID 119838966

IUPAC2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O.2ClH/c1-12(17)15(20)19-8-2-7-18(9-10-19)11-13-3-5-14(16)6-4-13;;/h3-6,12H,2,7-11,17H2,1H3;2*1H
InChIKeyNCZLPPHSOLVEFV-UHFFFAOYSA-N
MW368.74 g/mol
LogP2.57
Rot. Bonds3

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

2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (PubChem CID 119838966) has the molecular formula C15H24Cl3N3O and a molecular weight of 368.74 g/mol. Its IUPAC name is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
PubChem CID119838966
Molecular FormulaC15H24Cl3N3O
Molecular Weight368.74 g/mol
Exact Mass367.10
IUPAC Name2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O.2ClH/c1-12(17)15(20)19-8-2-7-18(9-10-19)11-13-3-5-14(16)6-4-13;;/h3-6,12H,2,7-11,17H2,1H3;2*1H
InChIKeyNCZLPPHSOLVEFV-UHFFFAOYSA-N
XLogP2.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 119838955
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119838984
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]ethanone;dihydrochloride
CID 119838988
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (CID 119838966) is 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride is CC(N)C(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The InChIKey is NCZLPPHSOLVEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.2ClH/c1-12(17)15(20)19-8-2-7-18(9-10-19)11-13-3-5-14(16)6-4-13;;/h3-6,12H,2,7-11,17H2,1H3;2*1H.
What are the key properties of 2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one;dihydrochloride has a molecular weight of 368.74 g/mol, XLogP of 2.57, 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]propan-1-one;dihydrochloride is sourced from PubChem (CID 119838966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).