N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide

C41H48N6O2 — CID 118593044

IUPACN-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C41H48N6O2/c1-32(2)41(48)46-21-11-12-22-49-40-27-33(23-34(25-36-13-3-7-17-42-36)26-37-14-4-8-18-43-37)24-35(28-40)29-47(30-38-15-5-9-19-44-38)31-39-16-6-10-20-45-39/h3-10,13-20,24,27-28,32,34H,11-12,21-23,25-26,29-31H2,1-2H3,(H,46,48)
InChIKeyMMYRZJKYNHKIGC-UHFFFAOYSA-N
MW656.88 g/mol
LogP7.04
Rot. Bonds19

About N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide

N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide (PubChem CID 118593044) has the molecular formula C41H48N6O2 and a molecular weight of 656.88 g/mol. Its IUPAC name is N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide
PubChem CID118593044
Molecular FormulaC41H48N6O2
Molecular Weight656.88 g/mol
Exact Mass656.38
IUPAC NameN-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C41H48N6O2/c1-32(2)41(48)46-21-11-12-22-49-40-27-33(23-34(25-36-13-3-7-17-42-36)26-37-14-4-8-18-43-37)24-35(28-40)29-47(30-38-15-5-9-19-44-38)31-39-16-6-10-20-45-39/h3-10,13-20,24,27-28,32,34H,11-12,21-23,25-26,29-31H2,1-2H3,(H,46,48)
InChIKeyMMYRZJKYNHKIGC-UHFFFAOYSA-N
XLogP7.04
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide?
The IUPAC name of N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide (CID 118593044) is N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide is CC(C)C(=O)NCCCCOc1cc(CC(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide?
The InChIKey is MMYRZJKYNHKIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O2/c1-32(2)41(48)46-21-11-12-22-49-40-27-33(23-34(25-36-13-3-7-17-42-36)26-37-14-4-8-18-43-37)24-35(28-40)29-47(30-38-15-5-9-19-44-38)31-39-16-6-10-20-45-39/h3-10,13-20,24,27-28,32,34H,11-12,21-23,25-26,29-31H2,1-2H3,(H,46,48).
What are the key properties of N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide?
N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide has a molecular weight of 656.88 g/mol, XLogP of 7.04, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-5-[3-pyridin-2-yl-2-(pyridin-2-ylmethyl)propyl]phenoxy]butyl]-2-methylpropanamide is sourced from PubChem (CID 118593044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).