1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile

C22H31N3O3 — CID 72921915

IUPAC1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(C#N)CC2)cc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C22H31N3O3/c1-16(2)24-12-8-19(9-13-24)28-21-14-18(4-5-20(21)27-3)22(26)25-10-6-17(15-23)7-11-25/h4-5,14,16-17,19H,6-13H2,1-3H3
InChIKeyKJACSKSPMLKXDT-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile

1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile (PubChem CID 72921915) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile
PubChem CID72921915
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(C(=O)N2CCC(C#N)CC2)cc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C22H31N3O3/c1-16(2)24-12-8-19(9-13-24)28-21-14-18(4-5-20(21)27-3)22(26)25-10-6-17(15-23)7-11-25/h4-5,14,16-17,19H,6-13H2,1-3H3
InChIKeyKJACSKSPMLKXDT-UHFFFAOYSA-N
XLogP3.32
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
methyl (2S)-2-[[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]amino]-3-methylbutanoate
CID 42393723
4-methoxy-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 97280716
(4-propan-2-ylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69070920
1-[4-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-methoxyphenoxy]piperidin-1-yl]ethanone
CID 24819154
N-(2-adamantylmethyl)-4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 25292140
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxy-N-[(1R)-1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 97279085
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
1-[3-(6-methoxypyridazin-3-yl)benzoyl]piperidine-4-carbonitrile
CID 134803644
4-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 24793078

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile (CID 72921915) is 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile is COc1ccc(C(=O)N2CCC(C#N)CC2)cc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile?
The InChIKey is KJACSKSPMLKXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-16(2)24-12-8-19(9-13-24)28-21-14-18(4-5-20(21)27-3)22(26)25-10-6-17(15-23)7-11-25/h4-5,14,16-17,19H,6-13H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile?
1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile has a molecular weight of 385.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 72921915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).