1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone

C17H26N2O4 — CID 108993787

IUPAC1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)N2CCC(C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H26N2O4/c1-12-5-7-19(8-6-12)16(20)11-18-13-9-14(21-2)17(23-4)15(10-13)22-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyJXGFJNFDGJDVFL-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.38
Rot. Bonds6

About 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone

1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone (PubChem CID 108993787) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
PubChem CID108993787
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
SMILESCOc1cc(NCC(=O)N2CCC(C)CC2)cc(OC)c1OC
InChIInChI=1S/C17H26N2O4/c1-12-5-7-19(8-6-12)16(20)11-18-13-9-14(21-2)17(23-4)15(10-13)22-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyJXGFJNFDGJDVFL-UHFFFAOYSA-N
XLogP2.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
N-(3,4-dimethoxyphenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942812
2-(3,5-dimethoxyanilino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51726355
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51161949
N-(2-methylcyclohexyl)-2-(3,4,5-trimethoxyanilino)acetamide
CID 78808028
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-(3,4,5-trimethoxyphenyl)carbamate
CID 3872045
2-(4-methylpiperidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8558409
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566537
2-[4-(diethylamino)anilino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993776

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone (CID 108993787) is 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone is COc1cc(NCC(=O)N2CCC(C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
The InChIKey is JXGFJNFDGJDVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12-5-7-19(8-6-12)16(20)11-18-13-9-14(21-2)17(23-4)15(10-13)22-3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone?
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone has a molecular weight of 322.41 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone is sourced from PubChem (CID 108993787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).