4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile

C19H25N3O2 — CID 51087251

IUPAC4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COC3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O2/c20-14-16-6-8-17(9-7-16)21-10-3-11-22(13-12-21)19(23)15-24-18-4-1-2-5-18/h6-9,18H,1-5,10-13,15H2
InChIKeyUIVXRACADQKEOD-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.56
Rot. Bonds4

About 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 51087251) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID51087251
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)COC3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O2/c20-14-16-6-8-17(9-7-16)21-10-3-11-22(13-12-21)19(23)15-24-18-4-1-2-5-18/h6-9,18H,1-5,10-13,15H2
InChIKeyUIVXRACADQKEOD-UHFFFAOYSA-N
XLogP2.56
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
4-[4-(2-piperidin-4-ylacetyl)piperazin-1-yl]benzonitrile
CID 167961946
2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 90261225
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[4-[2-[4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]cyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
CID 162556951
4-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-diazepan-1-yl]benzonitrile
CID 55831676
1-[4-(2-cyclopentyloxyacetyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 166477289
4-[4-(4-naphthalen-1-yloxybutanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716214
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716002
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile (CID 51087251) is 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)COC3CCCC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is UIVXRACADQKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c20-14-16-6-8-17(9-7-16)21-10-3-11-22(13-12-21)19(23)15-24-18-4-1-2-5-18/h6-9,18H,1-5,10-13,15H2.
What are the key properties of 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 51087251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).