N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide

C26H42N6O2 — CID 171511025

IUPACN-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide
SMILESCc1ccc(N2CCN(CC3CCN(CC4CCNCC4)CC3)CC2)cc1CN(C=O)NC=O
InChIInChI=1S/C26H42N6O2/c1-22-2-3-26(16-25(22)19-32(21-34)28-20-33)31-14-12-30(13-15-31)18-24-6-10-29(11-7-24)17-23-4-8-27-9-5-23/h2-3,16,20-21,23-24,27H,4-15,17-19H2,1H3,(H,28,33)
InChIKeyKRGGVJUKPQBCAG-UHFFFAOYSA-N
MW470.66 g/mol
LogP1.45
Rot. Bonds10

About N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide

N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide (PubChem CID 171511025) has the molecular formula C26H42N6O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide.

Molecular Properties

Compound NameN-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide
PubChem CID171511025
Molecular FormulaC26H42N6O2
Molecular Weight470.66 g/mol
Exact Mass470.34
IUPAC NameN-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide
SMILESCc1ccc(N2CCN(CC3CCN(CC4CCNCC4)CC3)CC2)cc1CN(C=O)NC=O
InChIInChI=1S/C26H42N6O2/c1-22-2-3-26(16-25(22)19-32(21-34)28-20-33)31-14-12-30(13-15-31)18-24-6-10-29(11-7-24)17-23-4-8-27-9-5-23/h2-3,16,20-21,23-24,27H,4-15,17-19H2,1H3,(H,28,33)
InChIKeyKRGGVJUKPQBCAG-UHFFFAOYSA-N
XLogP1.45
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide?
The IUPAC name of N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide (CID 171511025) is N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide.
What is the SMILES notation for N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide?
The canonical SMILES for N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide is Cc1ccc(N2CCN(CC3CCN(CC4CCNCC4)CC3)CC2)cc1CN(C=O)NC=O.
What is the InChIKey of N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide?
The InChIKey is KRGGVJUKPQBCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O2/c1-22-2-3-26(16-25(22)19-32(21-34)28-20-33)31-14-12-30(13-15-31)18-24-6-10-29(11-7-24)17-23-4-8-27-9-5-23/h2-3,16,20-21,23-24,27H,4-15,17-19H2,1H3,(H,28,33).
What are the key properties of N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide?
N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide has a molecular weight of 470.66 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[formyl-[[2-methyl-5-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]formamide is sourced from PubChem (CID 171511025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).