7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide

C18H25ClN2O3 — CID 55716363

IUPAC7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCN(CCCCNC(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c1-13-4-8-21(9-5-13)7-3-2-6-20-18(22)14-10-15(19)17-16(11-14)23-12-24-17/h10-11,13H,2-9,12H2,1H3,(H,20,22)
InChIKeyPUTCLJOQOPHCQG-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.31
Rot. Bonds6

About 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55716363) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
PubChem CID55716363
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCC1CCN(CCCCNC(=O)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C18H25ClN2O3/c1-13-4-8-21(9-5-13)7-3-2-6-20-18(22)14-10-15(19)17-16(11-14)23-12-24-17/h10-11,13H,2-9,12H2,1H3,(H,20,22)
InChIKeyPUTCLJOQOPHCQG-UHFFFAOYSA-N
XLogP3.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-(3-piperazin-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 119394256
7-chloro-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 51931357
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55631610
4-bromo-3-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 81295151
7-chloro-N-(3-indol-1-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 24554019
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
5-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55856670
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide (CID 55716363) is 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide is CC1CCN(CCCCNC(=O)c2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PUTCLJOQOPHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-13-4-8-21(9-5-13)7-3-2-6-20-18(22)14-10-15(19)17-16(11-14)23-12-24-17/h10-11,13H,2-9,12H2,1H3,(H,20,22).
What are the key properties of 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 352.86 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(4-methylpiperidin-1-yl)butyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55716363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).