N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide

C25H19N3O2 — CID 112836203

IUPACN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)c3ccnc4ccccc34)c2)cc1
InChIInChI=1S/C25H19N3O2/c26-14-12-18-8-10-21(11-9-18)30-17-19-4-3-5-20(16-19)28-25(29)23-13-15-27-24-7-2-1-6-22(23)24/h1-11,13,15-16H,12,17H2,(H,28,29)
InChIKeyXCVJILLDFSLPDL-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide (PubChem CID 112836203) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
PubChem CID112836203
Molecular FormulaC25H19N3O2
Molecular Weight393.45 g/mol
Exact Mass393.15
IUPAC NameN-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide
SMILESN#CCc1ccc(OCc2cccc(NC(=O)c3ccnc4ccccc34)c2)cc1
InChIInChI=1S/C25H19N3O2/c26-14-12-18-8-10-21(11-9-18)30-17-19-4-3-5-20(16-19)28-25(29)23-13-15-27-24-7-2-1-6-22(23)24/h1-11,13,15-16H,12,17H2,(H,28,29)
InChIKeyXCVJILLDFSLPDL-UHFFFAOYSA-N
XLogP5.13
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 78901674
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 87005435
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]cyclopentanecarboxamide
CID 154833379
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-6-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 112843389
N-[(3-hydroxyphenyl)methyl]quinoline-4-carboxamide
CID 112733916
N-(4-phenylmethoxyphenyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 1261334
N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
3-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 112838468
N-(4-phenylmethoxyphenyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 1257102
N-(4-bromo-3-fluorophenyl)quinoline-4-carboxamide
CID 79012185
N-naphthalen-2-ylquinoline-5-carboxamide
CID 43038035
4-cyano-N-(3-quinolin-4-yloxyphenyl)thiophene-3-carboxamide
CID 166187393

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide (CID 112836203) is N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide is N#CCc1ccc(OCc2cccc(NC(=O)c3ccnc4ccccc34)c2)cc1.
What is the InChIKey of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide?
The InChIKey is XCVJILLDFSLPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O2/c26-14-12-18-8-10-21(11-9-18)30-17-19-4-3-5-20(16-19)28-25(29)23-13-15-27-24-7-2-1-6-22(23)24/h1-11,13,15-16H,12,17H2,(H,28,29).
What are the key properties of N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide?
N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(cyanomethyl)phenoxy]methyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 112836203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).