azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

C19H29NO3 — CID 112793157

IUPACazocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)ccc1OCC(C)C
InChIInChI=1S/C19H29NO3/c1-15(2)14-23-17-10-9-16(13-18(17)22-3)19(21)20-11-7-5-4-6-8-12-20/h9-10,13,15H,4-8,11-12,14H2,1-3H3
InChIKeyNWFYRGGQKWONKP-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.14
Rot. Bonds5

About azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone

azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (PubChem CID 112793157) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
PubChem CID112793157
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameazocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCCCCCC2)ccc1OCC(C)C
InChIInChI=1S/C19H29NO3/c1-15(2)14-23-17-10-9-16(13-18(17)22-3)19(21)20-11-7-5-4-6-8-12-20/h9-10,13,15H,4-8,11-12,14H2,1-3H3
InChIKeyNWFYRGGQKWONKP-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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
azocan-1-yl-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 112793153
azepan-1-yl-[3-bromo-4-(2-methylpropoxy)phenyl]methanone
CID 17351613
(2-ethylpiperidin-1-yl)-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112760228
4-[3-methoxy-4-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119357851
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7704107
(4-iodo-3-methoxyphenyl)-pyrrolidin-1-ylmethanone
CID 155908718

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The IUPAC name of azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone (CID 112793157) is azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone.
What is the SMILES notation for azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The canonical SMILES for azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone is COc1cc(C(=O)N2CCCCCCC2)ccc1OCC(C)C.
What is the InChIKey of azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
The InChIKey is NWFYRGGQKWONKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-15(2)14-23-17-10-9-16(13-18(17)22-3)19(21)20-11-7-5-4-6-8-12-20/h9-10,13,15H,4-8,11-12,14H2,1-3H3.
What are the key properties of azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone?
azocan-1-yl-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone has a molecular weight of 319.45 g/mol, XLogP of 4.14, 5 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-(2-methylpropoxy)phenyl]methanone is sourced from PubChem (CID 112793157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).