4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

C22H29N3O3 — CID 46483655

IUPAC4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H29N3O3/c1-17(28-20-8-6-18(16-23)7-9-20)21(26)25-14-10-19(11-15-25)22(27)24-12-4-2-3-5-13-24/h6-9,17,19H,2-5,10-15H2,1H3
InChIKeyDYGNEFAVOJONPC-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.97
Rot. Bonds4

About 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile

4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 46483655) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID46483655
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H29N3O3/c1-17(28-20-8-6-18(16-23)7-9-20)21(26)25-14-10-19(11-15-25)22(27)24-12-4-2-3-5-13-24/h6-9,17,19H,2-5,10-15H2,1H3
InChIKeyDYGNEFAVOJONPC-UHFFFAOYSA-N
XLogP2.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 35623501
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
ethyl (3R)-1-[(2S)-2-(4-cyanophenoxy)propanoyl]piperidine-3-carboxylate
CID 94014547
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
1-[2-(4-cyanophenoxy)propanoyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 51300270
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
[2-(azepan-1-yl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984058
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
2-(4-cyanophenoxy)-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 47034520
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile (CID 46483655) is 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is DYGNEFAVOJONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17(28-20-8-6-18(16-23)7-9-20)21(26)25-14-10-19(11-15-25)22(27)24-12-4-2-3-5-13-24/h6-9,17,19H,2-5,10-15H2,1H3.
What are the key properties of 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 383.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 46483655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).