(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride

C15H25Cl2N3O — CID 119399410

IUPAC(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-13(16)15(19)18-9-5-8-17(10-11-18)12-14-6-3-2-4-7-14;;/h2-4,6-7,13H,5,8-12,16H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyFDWZRMOHBIYPCX-FFXKMJQXSA-N
MW334.29 g/mol
LogP1.91
Rot. Bonds3

About (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride

(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride (PubChem CID 119399410) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
PubChem CID119399410
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
SMILESC[C@@H](N)C(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-13(16)15(19)18-9-5-8-17(10-11-18)12-14-6-3-2-4-7-14;;/h2-4,6-7,13H,5,8-12,16H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyFDWZRMOHBIYPCX-FFXKMJQXSA-N
XLogP1.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.91
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
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 119838939

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride (CID 119399410) is (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride is C[C@@H](N)C(=O)N1CCCN(Cc2ccccc2)CC1.Cl.Cl.
What is the InChIKey of (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride?
The InChIKey is FDWZRMOHBIYPCX-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-13(16)15(19)18-9-5-8-17(10-11-18)12-14-6-3-2-4-7-14;;/h2-4,6-7,13H,5,8-12,16H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride?
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119399410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).