N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide

C22H28N4O3 — CID 16887107

IUPACN'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-20-4-2-17(3-5-20)14-24-21(27)22(28)25-15-18-8-12-26(13-9-18)16-19-6-10-23-11-7-19/h2-7,10-11,18H,8-9,12-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyJZAVJMBRLNMTRO-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.73
Rot. Bonds7

About N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide

N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide (PubChem CID 16887107) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
PubChem CID16887107
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-29-20-4-2-17(3-5-20)14-24-21(27)22(28)25-15-18-8-12-26(13-9-18)16-19-6-10-23-11-7-19/h2-7,10-11,18H,8-9,12-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyJZAVJMBRLNMTRO-UHFFFAOYSA-N
XLogP1.73
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dimethoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887109
N'-[(4-methoxyphenyl)methyl]-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886512
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131
3-methoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895960
2-(4-methoxyphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]ethanesulfonamide
CID 16888085
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
2-(4-methoxyphenyl)-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16895811
N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 121110119
N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 2272217
N'-(2,3-dimethylphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887143

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide (CID 16887107) is N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide is COc1ccc(CNC(=O)C(=O)NCC2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide?
The InChIKey is JZAVJMBRLNMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-29-20-4-2-17(3-5-20)14-24-21(27)22(28)25-15-18-8-12-26(13-9-18)16-19-6-10-23-11-7-19/h2-7,10-11,18H,8-9,12-16H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide?
N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide has a molecular weight of 396.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide is sourced from PubChem (CID 16887107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).