4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C19H21N3O2 — CID 31118771

IUPAC4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C19H21N3O2/c1-15-3-8-18(24-15)19(23)22-10-2-9-21(11-12-22)14-17-6-4-16(13-20)5-7-17/h3-8H,2,9-12,14H2,1H3
InChIKeyMCPLJUOMLIPKRC-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.81
Rot. Bonds3

About 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 31118771) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID31118771
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1
InChIInChI=1S/C19H21N3O2/c1-15-3-8-18(24-15)19(23)22-10-2-9-21(11-12-22)14-17-6-4-16(13-20)5-7-17/h3-8H,2,9-12,14H2,1H3
InChIKeyMCPLJUOMLIPKRC-UHFFFAOYSA-N
XLogP2.81
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 63393820
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279739
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 31118771) is 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is Cc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)o1.
What is the InChIKey of 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is MCPLJUOMLIPKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-15-3-8-18(24-15)19(23)22-10-2-9-21(11-12-22)14-17-6-4-16(13-20)5-7-17/h3-8H,2,9-12,14H2,1H3.
What are the key properties of 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 31118771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).