1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide

C36H50N4O6 — CID 155510374

IUPAC1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
SMILESCCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIInChI=1S/C36H50N4O6/c1-5-39(25-27-15-7-9-17-33(27)45-3)21-13-11-19-37-35(43)29-23-32(42)30(24-31(29)41)36(44)38-20-12-14-22-40(6-2)26-28-16-8-10-18-34(28)46-4/h7-10,15-18,23-24,41-42H,5-6,11-14,19-22,25-26H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyDKMNFVOBUHBSEJ-UHFFFAOYSA-N
MW634.82 g/mol
LogP5.18
Rot. Bonds20

About 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide

1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide (PubChem CID 155510374) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
PubChem CID155510374
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Name1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
SMILESCCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIInChI=1S/C36H50N4O6/c1-5-39(25-27-15-7-9-17-33(27)45-3)21-13-11-19-37-35(43)29-23-32(42)30(24-31(29)41)36(44)38-20-12-14-22-40(6-2)26-28-16-8-10-18-34(28)46-4/h7-10,15-18,23-24,41-42H,5-6,11-14,19-22,25-26H2,1-4H3,(H,37,43)(H,38,44)
InChIKeyDKMNFVOBUHBSEJ-UHFFFAOYSA-N
XLogP5.18
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide (CID 155510374) is 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide is CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC.
What is the InChIKey of 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The InChIKey is DKMNFVOBUHBSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O6/c1-5-39(25-27-15-7-9-17-33(27)45-3)21-13-11-19-37-35(43)29-23-32(42)30(24-31(29)41)36(44)38-20-12-14-22-40(6-2)26-28-16-8-10-18-34(28)46-4/h7-10,15-18,23-24,41-42H,5-6,11-14,19-22,25-26H2,1-4H3,(H,37,43)(H,38,44).
What are the key properties of 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide has a molecular weight of 634.82 g/mol, XLogP of 5.18, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-2,5-dihydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 155510374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).