2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C19H37N3O3S — CID 60505525

IUPAC2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCN(C)CC1CCN(CC(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H37N3O3S/c1-4-6-10-20(3)14-17-7-11-21(12-8-17)15-19(23)22(5-2)18-9-13-26(24,25)16-18/h17-18H,4-16H2,1-3H3
InChIKeyMVKWLFUDUYUCSQ-UHFFFAOYSA-N
MW387.59 g/mol
LogP1.47
Rot. Bonds9

About 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 60505525) has the molecular formula C19H37N3O3S and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID60505525
Molecular FormulaC19H37N3O3S
Molecular Weight387.59 g/mol
Exact Mass387.26
IUPAC Name2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCCCN(C)CC1CCN(CC(=O)N(CC)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H37N3O3S/c1-4-6-10-20(3)14-17-7-11-21(12-8-17)15-19(23)22(5-2)18-9-13-26(24,25)16-18/h17-18H,4-16H2,1-3H3
InChIKeyMVKWLFUDUYUCSQ-UHFFFAOYSA-N
XLogP1.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003501
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpiperidin-4-yl)acetamide
CID 110754658
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 55591562
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110853781
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 60505380
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pentylamino)acetamide
CID 109003500
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
(3aS,6aR)-2-[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 60505525) is 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCCCN(C)CC1CCN(CC(=O)N(CC)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is MVKWLFUDUYUCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O3S/c1-4-6-10-20(3)14-17-7-11-21(12-8-17)15-19(23)22(5-2)18-9-13-26(24,25)16-18/h17-18H,4-16H2,1-3H3.
What are the key properties of 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 387.59 g/mol, XLogP of 1.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 60505525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).