azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone

C20H31NO3 — CID 112793153

IUPACazocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)ccc1OCCC(C)C
InChIInChI=1S/C20H31NO3/c1-16(2)11-14-24-18-10-9-17(15-19(18)23-3)20(22)21-12-7-5-4-6-8-13-21/h9-10,15-16H,4-8,11-14H2,1-3H3
InChIKeyKONUBBYPOYJPEH-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.53
Rot. Bonds6

About azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone

azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone (PubChem CID 112793153) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
PubChem CID112793153
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Nameazocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)ccc1OCCC(C)C
InChIInChI=1S/C20H31NO3/c1-16(2)11-14-24-18-10-9-17(15-19(18)23-3)20(22)21-12-7-5-4-6-8-13-21/h9-10,15-16H,4-8,11-14H2,1-3H3
InChIKeyKONUBBYPOYJPEH-UHFFFAOYSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112793157
azepan-1-yl-[3-bromo-4-(3-methylbutoxy)phenyl]methanone
CID 54793485
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
[1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55507501
[2-(aminomethyl)piperidin-1-yl]-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119468928
[3-methoxy-4-(3-methylbutoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579815
[3-methoxy-4-(3-methylbutoxy)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 51306324
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
cyclopropyl-[4-[3-methoxy-4-(2-methylpropoxy)benzoyl]-1,4-diazepan-1-yl]methanone
CID 136534070

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone?
The IUPAC name of azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone (CID 112793153) is azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone.
What is the SMILES notation for azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone?
The canonical SMILES for azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone is COc1cc(C(=O)N2CCCCCCC2)ccc1OCCC(C)C.
What is the InChIKey of azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone?
The InChIKey is KONUBBYPOYJPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-16(2)11-14-24-18-10-9-17(15-19(18)23-3)20(22)21-12-7-5-4-6-8-13-21/h9-10,15-16H,4-8,11-14H2,1-3H3.
What are the key properties of azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone?
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone has a molecular weight of 333.47 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone is sourced from PubChem (CID 112793153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).