1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide

C34H46N4O6 — CID 155559099

IUPAC1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
SMILESCCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIInChI=1S/C34H46N4O6/c1-5-37(23-25-13-7-9-15-31(25)43-3)19-11-17-35-33(41)27-21-30(40)28(22-29(27)39)34(42)36-18-12-20-38(6-2)24-26-14-8-10-16-32(26)44-4/h7-10,13-16,21-22,39-40H,5-6,11-12,17-20,23-24H2,1-4H3,(H,35,41)(H,36,42)
InChIKeyAVYLGNBGMBCCJT-UHFFFAOYSA-N
MW606.76 g/mol
LogP4.40
Rot. Bonds18

About 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide

1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide (PubChem CID 155559099) has the molecular formula C34H46N4O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
PubChem CID155559099
Molecular FormulaC34H46N4O6
Molecular Weight606.76 g/mol
Exact Mass606.34
IUPAC Name1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide
SMILESCCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIInChI=1S/C34H46N4O6/c1-5-37(23-25-13-7-9-15-31(25)43-3)19-11-17-35-33(41)27-21-30(40)28(22-29(27)39)34(42)36-18-12-20-38(6-2)24-26-14-8-10-16-32(26)44-4/h7-10,13-16,21-22,39-40H,5-6,11-12,17-20,23-24H2,1-4H3,(H,35,41)(H,36,42)
InChIKeyAVYLGNBGMBCCJT-UHFFFAOYSA-N
XLogP4.40
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.40
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[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide (CID 155559099) is 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide is CCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC.
What is the InChIKey of 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
The InChIKey is AVYLGNBGMBCCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6/c1-5-37(23-25-13-7-9-15-31(25)43-3)19-11-17-35-33(41)27-21-30(40)28(22-29(27)39)34(42)36-18-12-20-38(6-2)24-26-14-8-10-16-32(26)44-4/h7-10,13-16,21-22,39-40H,5-6,11-12,17-20,23-24H2,1-4H3,(H,35,41)(H,36,42).
What are the key properties of 1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide?
1-N,4-N-bis[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide has a molecular weight of 606.76 g/mol, XLogP of 4.40, 18 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[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]-2,5-dihydroxybenzene-1,4-dicarboxamide is sourced from PubChem (CID 155559099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).