azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone

C17H25NO4 — CID 78771101

IUPACazocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCCCC2)c(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-20-14-10-9-13(15(21-2)16(14)22-3)17(19)18-11-7-5-4-6-8-12-18/h9-10H,4-8,11-12H2,1-3H3
InChIKeyCKFUEAHNSFCCKP-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.12
Rot. Bonds4

About azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone

azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone (PubChem CID 78771101) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
PubChem CID78771101
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameazocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCCCCC2)c(OC)c1OC
InChIInChI=1S/C17H25NO4/c1-20-14-10-9-13(15(21-2)16(14)22-3)17(19)18-11-7-5-4-6-8-12-18/h9-10H,4-8,11-12H2,1-3H3
InChIKeyCKFUEAHNSFCCKP-UHFFFAOYSA-N
XLogP3.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(4-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 71851779
1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 126814847
(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
(3-pyrrolidin-1-ylpiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 60559089
(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119342570
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
2-[4-(4-methoxynaphthalene-1-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 43045464
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone?
The IUPAC name of azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone (CID 78771101) is azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone.
What is the SMILES notation for azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone?
The canonical SMILES for azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCCCCC2)c(OC)c1OC.
What is the InChIKey of azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone?
The InChIKey is CKFUEAHNSFCCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-20-14-10-9-13(15(21-2)16(14)22-3)17(19)18-11-7-5-4-6-8-12-18/h9-10H,4-8,11-12H2,1-3H3.
What are the key properties of azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone?
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone has a molecular weight of 307.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone is sourced from PubChem (CID 78771101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).