2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile

C19H20N2O3 — CID 47051145

IUPAC2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N2CCCCCC2)o1
InChIInChI=1S/C19H20N2O3/c20-13-15-7-3-4-8-17(15)23-14-16-9-10-18(24-16)19(22)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-12,14H2
InChIKeyPZFIXXBGCALBII-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds4

About 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile

2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile (PubChem CID 47051145) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
PubChem CID47051145
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCc1ccc(C(=O)N2CCCCCC2)o1
InChIInChI=1S/C19H20N2O3/c20-13-15-7-3-4-8-17(15)23-14-16-9-10-18(24-16)19(22)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-12,14H2
InChIKeyPZFIXXBGCALBII-UHFFFAOYSA-N
XLogP3.75
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55829905
[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 1084341
2-[[5-[4-(2-cyanophenyl)sulfonylpiperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834847
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834850
[5-(naphthalen-2-yloxymethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 19579214
2-[[3-[4-(5-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 86953039
(3R)-1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
CID 125415613
5-[(2-cyanophenoxy)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]furan-2-carboxamide
CID 55873591
5-[(2-cyanophenoxy)methyl]-N-methyl-N-propan-2-ylfuran-2-carboxamide
CID 87024322
5-[(2-cyanophenoxy)methyl]-N-(4-hydroxycyclohexyl)furan-2-carboxamide
CID 56814629
[1-[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55762699

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile (CID 47051145) is 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile is N#Cc1ccccc1OCc1ccc(C(=O)N2CCCCCC2)o1.
What is the InChIKey of 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile?
The InChIKey is PZFIXXBGCALBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c20-13-15-7-3-4-8-17(15)23-14-16-9-10-18(24-16)19(22)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-12,14H2.
What are the key properties of 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile?
2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 47051145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).