2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

C19H21N3O2 — CID 56813030

IUPAC2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)CCc2ccco2)CC1
InChIInChI=1S/C19H21N3O2/c20-15-16-5-1-2-7-18(16)21-10-4-11-22(13-12-21)19(23)9-8-17-6-3-14-24-17/h1-3,5-7,14H,4,8-13H2
InChIKeyNXLVBPOBTHJOAJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.82
Rot. Bonds4

About 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile

2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56813030) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID56813030
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCN(C(=O)CCc2ccco2)CC1
InChIInChI=1S/C19H21N3O2/c20-15-16-5-1-2-7-18(16)21-10-4-11-22(13-12-21)19(23)9-8-17-6-3-14-24-17/h1-3,5-7,14H,4,8-13H2
InChIKeyNXLVBPOBTHJOAJ-UHFFFAOYSA-N
XLogP2.82
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 56813030) is 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccccc1N1CCCN(C(=O)CCc2ccco2)CC1.
What is the InChIKey of 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is NXLVBPOBTHJOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-15-16-5-1-2-7-18(16)21-10-4-11-22(13-12-21)19(23)9-8-17-6-3-14-24-17/h1-3,5-7,14H,4,8-13H2.
What are the key properties of 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile?
2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(furan-2-yl)propanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56813030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).