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

C16H27Cl2N3O — CID 120564928

IUPAC4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
SMILESCC(N)CCC(=O)N1CCCN(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-14(17)8-9-16(20)19-11-5-10-18(12-13-19)15-6-3-2-4-7-15;;/h2-4,6-7,14H,5,8-13,17H2,1H3;2*1H
InChIKeyRDMKBPSPVPFOLS-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.70
Rot. Bonds4

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

4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride (PubChem CID 120564928) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
PubChem CID120564928
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
SMILESCC(N)CCC(=O)N1CCCN(c2ccccc2)CC1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-14(17)8-9-16(20)19-11-5-10-18(12-13-19)15-6-3-2-4-7-15;;/h2-4,6-7,14H,5,8-13,17H2,1H3;2*1H
InChIKeyRDMKBPSPVPFOLS-UHFFFAOYSA-N
XLogP2.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
4-amino-N-[2-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 120566019
4-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120559897

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride (CID 120564928) is 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride is CC(N)CCC(=O)N1CCCN(c2ccccc2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride?
The InChIKey is RDMKBPSPVPFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-14(17)8-9-16(20)19-11-5-10-18(12-13-19)15-6-3-2-4-7-15;;/h2-4,6-7,14H,5,8-13,17H2,1H3;2*1H.
What are the key properties of 4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride?
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.70, 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)pentan-1-one;dihydrochloride is sourced from PubChem (CID 120564928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).