4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride

C16H26Cl2N4O5 — CID 134144549

IUPAC4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCl.Cl.NCC(N)CCC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H24N4O5.2ClH/c17-9-11(18)1-2-14(23)19-3-5-20(6-4-19)16(25)10-7-12(21)15(24)13(22)8-10;;/h7-8,11,21-22,24H,1-6,9,17-18H2;2*1H
InChIKeyNDHKNTROSTYVSC-UHFFFAOYSA-N
MW425.31 g/mol
LogP-0.00
Rot. Bonds5

About 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride

4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 134144549) has the molecular formula C16H26Cl2N4O5 and a molecular weight of 425.31 g/mol. Its IUPAC name is 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID134144549
Molecular FormulaC16H26Cl2N4O5
Molecular Weight425.31 g/mol
Exact Mass424.13
IUPAC Name4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCl.Cl.NCC(N)CCC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H24N4O5.2ClH/c17-9-11(18)1-2-14(23)19-3-5-20(6-4-19)16(25)10-7-12(21)15(24)13(22)8-10;;/h7-8,11,21-22,24H,1-6,9,17-18H2;2*1H
InChIKeyNDHKNTROSTYVSC-UHFFFAOYSA-N
XLogP-0.00
TPSA153.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108533814
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 108534832
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
4-amino-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]pentan-1-one
CID 120559752
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
3-amino-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279427
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
morpholin-4-yl-(3,4,5-trihydroxyphenyl)methanone
CID 3047894
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
3-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119309527

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride (CID 134144549) is 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride is Cl.Cl.NCC(N)CCC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is NDHKNTROSTYVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5.2ClH/c17-9-11(18)1-2-14(23)19-3-5-20(6-4-19)16(25)10-7-12(21)15(24)13(22)8-10;;/h7-8,11,21-22,24H,1-6,9,17-18H2;2*1H.
What are the key properties of 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 425.31 g/mol, XLogP of -0.00, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 134144549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).