4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride

C15H25Cl2N3O — CID 119860823

IUPAC4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C15H23N3O.2ClH/c16-9-4-8-15(19)18-11-5-10-17(12-13-18)14-6-2-1-3-7-14;;/h1-3,6-7H,4-5,8-13,16H2;2*1H
InChIKeyULDDIUFVTYQYMY-UHFFFAOYSA-N
MW334.29 g/mol
LogP2.31
Rot. Bonds4

About 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride

4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride (PubChem CID 119860823) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
PubChem CID119860823
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C15H23N3O.2ClH/c16-9-4-8-15(19)18-11-5-10-17(12-13-18)14-6-2-1-3-7-14;;/h1-3,6-7H,4-5,8-13,16H2;2*1H
InChIKeyULDDIUFVTYQYMY-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
4-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75415581
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride (CID 119860823) is 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride?
The InChIKey is ULDDIUFVTYQYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c16-9-4-8-15(19)18-11-5-10-17(12-13-18)14-6-2-1-3-7-14;;/h1-3,6-7H,4-5,8-13,16H2;2*1H.
What are the key properties of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride?
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119860823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).