N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide

C21H27N3O6 — CID 57339218

IUPACN-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
SMILESO=C(NCCCCNCCCNC(=O)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)
InChIKeyLOUWELXLLQURSP-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.43
Rot. Bonds11

About N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide

N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide (PubChem CID 57339218) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
PubChem CID57339218
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC NameN-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
SMILESO=C(NCCCCNCCCNC(=O)c1cc(O)ccc1O)c1cc(O)ccc1O
InChIInChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30)
InChIKeyLOUWELXLLQURSP-UHFFFAOYSA-N
XLogP1.43
TPSA151.15 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]propyl]-2,5-dihydroxybenzamide
CID 101205069
N-(4-chlorobutyl)-2,5-dihydroxybenzamide
CID 107726261
methyl 4-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 67654054
N-(2-fluoroethyl)-2,5-dihydroxybenzamide
CID 130504504
N-[2-(ethylamino)ethyl]-2,5-dihydroxybenzamide
CID 107725067
2,5-dihydroxy-N-[2-(methylamino)ethyl]benzamide
CID 107725066
2,5-dihydroxy-N-(3-phenoxypropyl)benzamide
CID 107722899
5-chloro-N-[3-(ethylamino)propyl]-2-hydroxybenzamide
CID 43601629
2,5-dihydroxy-N-[(E)-pent-3-enyl]benzamide
CID 107723701
4-[(2,4-dihydroxybenzoyl)amino]butanoic acid
CID 16796144
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
N-(cyanomethyl)-2,5-dihydroxybenzamide
CID 103892329

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide?
The IUPAC name of N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide (CID 57339218) is N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide.
What is the SMILES notation for N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide?
The canonical SMILES for N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide is O=C(NCCCCNCCCNC(=O)c1cc(O)ccc1O)c1cc(O)ccc1O.
What is the InChIKey of N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide?
The InChIKey is LOUWELXLLQURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c25-14-4-6-18(27)16(12-14)20(29)23-10-2-1-8-22-9-3-11-24-21(30)17-13-15(26)5-7-19(17)28/h4-7,12-13,22,25-28H,1-3,8-11H2,(H,23,29)(H,24,30).
What are the key properties of N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide?
N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide has a molecular weight of 417.46 g/mol, XLogP of 1.43, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide is sourced from PubChem (CID 57339218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).