[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C35H40N2O5 — CID 45181476

IUPAC[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C35H40N2O5/c1-36(23-28-12-7-11-27-10-5-6-13-31(27)28)21-25-14-16-30(17-15-25)42-24-26-9-8-18-37(22-26)35(38)29-19-32(39-2)34(41-4)33(20-29)40-3/h5-7,10-17,19-20,26H,8-9,18,21-24H2,1-4H3
InChIKeySZMIGQJOVZYKPA-UHFFFAOYSA-N
MW568.71 g/mol
LogP6.43
Rot. Bonds11

About [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 45181476) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID45181476
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C35H40N2O5/c1-36(23-28-12-7-11-27-10-5-6-13-31(27)28)21-25-14-16-30(17-15-25)42-24-26-9-8-18-37(22-26)35(38)29-19-32(39-2)34(41-4)33(20-29)40-3/h5-7,10-17,19-20,26H,8-9,18,21-24H2,1-4H3
InChIKeySZMIGQJOVZYKPA-UHFFFAOYSA-N
XLogP6.43
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carbonyl]phenyl]acetamide
CID 45183797
1,3-benzodioxol-5-yl-[(3R)-3-[[4-[[methyl(2-phenylethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42541920
(3-chloro-4-ethoxy-5-methoxyphenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971306
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[(3R)-3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 42471308
(3-fluorophenyl)-[(3R)-3-[[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenoxy]methyl]piperidin-1-yl]methanone
CID 42368051
[3-[[4-[[methyl(1,3-thiazol-2-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 45227605
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
CID 95885966
2-(3-methoxyphenyl)-1-[3-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 53150064
6-[3-[[3-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 45236897

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 45181476) is [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC(COc3ccc(CN(C)Cc4cccc5ccccc45)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is SZMIGQJOVZYKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-36(23-28-12-7-11-27-10-5-6-13-31(27)28)21-25-14-16-30(17-15-25)42-24-26-9-8-18-37(22-26)35(38)29-19-32(39-2)34(41-4)33(20-29)40-3/h5-7,10-17,19-20,26H,8-9,18,21-24H2,1-4H3.
What are the key properties of [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 568.71 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[methyl(naphthalen-1-ylmethyl)amino]methyl]phenoxy]methyl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 45181476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).