3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea

C17H24ClN3O3 — CID 172687963

IUPAC3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
SMILESCC(NC(=O)N(C)C1CCCCN1C)C1Oc2cccc(Cl)c2O1
InChIInChI=1S/C17H24ClN3O3/c1-11(16-23-13-8-6-7-12(18)15(13)24-16)19-17(22)21(3)14-9-4-5-10-20(14)2/h6-8,11,14,16H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyBHDHRHXAFRTFFM-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.91
Rot. Bonds3

About 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea

3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea (PubChem CID 172687963) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea.

Molecular Properties

Compound Name3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
PubChem CID172687963
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
SMILESCC(NC(=O)N(C)C1CCCCN1C)C1Oc2cccc(Cl)c2O1
InChIInChI=1S/C17H24ClN3O3/c1-11(16-23-13-8-6-7-12(18)15(13)24-16)19-17(22)21(3)14-9-4-5-10-20(14)2/h6-8,11,14,16H,4-5,9-10H2,1-3H3,(H,19,22)
InChIKeyBHDHRHXAFRTFFM-UHFFFAOYSA-N
XLogP2.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea with MolForge

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Related Compounds

3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea
CID 172745026
3-[1-[2,3-bis(chloromethoxy)phenyl]ethyl]-1-hydroxy-1-[(2R)-1-methylpiperidin-2-yl]urea
CID 172750824
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
CID 70653329
3-chloro-N,2-dimethyl-N-(1-methylpiperidin-4-yl)benzamide
CID 110463788
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979
2-chloro-N-[1-[cyclopentyl(methyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]benzamide
CID 143102846
2,3-dichloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 89268352
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
3-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-1-ethyl-1-(1-methylpiperidin-4-yl)urea
CID 70653331

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The IUPAC name of 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea (CID 172687963) is 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea.
What is the SMILES notation for 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The canonical SMILES for 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea is CC(NC(=O)N(C)C1CCCCN1C)C1Oc2cccc(Cl)c2O1.
What is the InChIKey of 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
The InChIKey is BHDHRHXAFRTFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-11(16-23-13-8-6-7-12(18)15(13)24-16)19-17(22)21(3)14-9-4-5-10-20(14)2/h6-8,11,14,16H,4-5,9-10H2,1-3H3,(H,19,22).
What are the key properties of 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea?
3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea has a molecular weight of 353.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-1,3-benzodioxol-2-yl)ethyl]-1-methyl-1-(1-methylpiperidin-2-yl)urea is sourced from PubChem (CID 172687963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).