3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol

C34H42N4O — CID 10602110

IUPAC3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol
SMILESCc1cccc(CN(Cc2ccccc2)Cc2cccc(CN(CCNCCCO)Cc3ccccc3)n2)c1
InChIInChI=1S/C34H42N4O/c1-29-11-8-16-32(23-29)26-38(25-31-14-6-3-7-15-31)28-34-18-9-17-33(36-34)27-37(21-20-35-19-10-22-39)24-30-12-4-2-5-13-30/h2-9,11-18,23,35,39H,10,19-22,24-28H2,1H3
InChIKeyJINVRHHSLSEVAC-UHFFFAOYSA-N
MW522.74 g/mol
LogP5.57
Rot. Bonds16

About 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol

3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol (PubChem CID 10602110) has the molecular formula C34H42N4O and a molecular weight of 522.74 g/mol. Its IUPAC name is 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol
PubChem CID10602110
Molecular FormulaC34H42N4O
Molecular Weight522.74 g/mol
Exact Mass522.34
IUPAC Name3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol
SMILESCc1cccc(CN(Cc2ccccc2)Cc2cccc(CN(CCNCCCO)Cc3ccccc3)n2)c1
InChIInChI=1S/C34H42N4O/c1-29-11-8-16-32(23-29)26-38(25-31-14-6-3-7-15-31)28-34-18-9-17-33(36-34)27-37(21-20-35-19-10-22-39)24-30-12-4-2-5-13-30/h2-9,11-18,23,35,39H,10,19-22,24-28H2,1H3
InChIKeyJINVRHHSLSEVAC-UHFFFAOYSA-N
XLogP5.57
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.74
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol?
The IUPAC name of 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol (CID 10602110) is 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol.
What is the SMILES notation for 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol?
The canonical SMILES for 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol is Cc1cccc(CN(Cc2ccccc2)Cc2cccc(CN(CCNCCCO)Cc3ccccc3)n2)c1.
What is the InChIKey of 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol?
The InChIKey is JINVRHHSLSEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O/c1-29-11-8-16-32(23-29)26-38(25-31-14-6-3-7-15-31)28-34-18-9-17-33(36-34)27-37(21-20-35-19-10-22-39)24-30-12-4-2-5-13-30/h2-9,11-18,23,35,39H,10,19-22,24-28H2,1H3.
What are the key properties of 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol?
3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol has a molecular weight of 522.74 g/mol, XLogP of 5.57, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[benzyl-[[6-[[benzyl-[(3-methylphenyl)methyl]amino]methyl]-2-pyridinyl]methyl]amino]ethylamino]propan-1-ol is sourced from PubChem (CID 10602110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).