N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide

C25H27N3O3 — CID 108926336

IUPACN-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(C)c1OCCCC(=O)Nc1cccc(CNC(=O)c2cccnc2)c1
InChIInChI=1S/C25H27N3O3/c1-18-7-3-8-19(2)24(18)31-14-6-12-23(29)28-22-11-4-9-20(15-22)16-27-25(30)21-10-5-13-26-17-21/h3-5,7-11,13,15,17H,6,12,14,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyVHTWANNSYDPNOD-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.43
Rot. Bonds9

About N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide

N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 108926336) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
PubChem CID108926336
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
SMILESCc1cccc(C)c1OCCCC(=O)Nc1cccc(CNC(=O)c2cccnc2)c1
InChIInChI=1S/C25H27N3O3/c1-18-7-3-8-19(2)24(18)31-14-6-12-23(29)28-22-11-4-9-20(15-22)16-27-25(30)21-10-5-13-26-17-21/h3-5,7-11,13,15,17H,6,12,14,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyVHTWANNSYDPNOD-UHFFFAOYSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(2-methylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926346
N-[[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926328
N-[[3-(propanoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 108926394
N-[3-[(3-methoxypropanoylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926397
N-[[3-[[2-(4-ethoxyphenoxy)acetyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926398
N-[3-[(pyridine-4-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926411
N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55690549
N-[3-[[(2-phenylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926276
N-[[3-(3-cyclohexylpropanoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 108926378
N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926458
N-[3-[[(4-tert-butylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926353
N-[[3-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926559

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide (CID 108926336) is N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide is Cc1cccc(C)c1OCCCC(=O)Nc1cccc(CNC(=O)c2cccnc2)c1.
What is the InChIKey of N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is VHTWANNSYDPNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-7-3-8-19(2)24(18)31-14-6-12-23(29)28-22-11-4-9-20(15-22)16-27-25(30)21-10-5-13-26-17-21/h3-5,7-11,13,15,17H,6,12,14,16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide?
N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(2,6-dimethylphenoxy)butanoylamino]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 108926336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).