1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea

C16H22ClN3O3 — CID 128747490

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea
SMILESCC1(CNC(=O)Nc2cc3c(cc2Cl)OCCO3)CCCNC1
InChIInChI=1S/C16H22ClN3O3/c1-16(3-2-4-18-9-16)10-19-15(21)20-12-8-14-13(7-11(12)17)22-5-6-23-14/h7-8,18H,2-6,9-10H2,1H3,(H2,19,20,21)
InChIKeyVCPSXOPKLBVPOL-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.62
Rot. Bonds3

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea (PubChem CID 128747490) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea
PubChem CID128747490
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea
SMILESCC1(CNC(=O)Nc2cc3c(cc2Cl)OCCO3)CCCNC1
InChIInChI=1S/C16H22ClN3O3/c1-16(3-2-4-18-9-16)10-19-15(21)20-12-8-14-13(7-11(12)17)22-5-6-23-14/h7-8,18H,2-6,9-10H2,1H3,(H2,19,20,21)
InChIKeyVCPSXOPKLBVPOL-UHFFFAOYSA-N
XLogP2.62
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea with MolForge

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944066
1-(3,5-dichlorophenyl)-3-[(3-methylpiperidin-3-yl)methyl]urea
CID 107654303
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 71885669
N-(6-chloro-1,3-benzodioxol-5-yl)-3-methylpyrrolidine-3-carboxamide
CID 55164754
1-benzyl-3-[(3-methylpiperidin-3-yl)methyl]urea
CID 107654302
5-ethyl-N-[(3-methylpiperidin-3-yl)methyl]furan-2-carboxamide
CID 113400454
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
3-methyl-N-[(3-methylpiperidin-3-yl)methyl]-1,2-oxazole-5-carboxamide
CID 113400462
5-chloro-N-[(3-methylpiperidin-3-yl)methyl]pyridine-2-carboxamide
CID 113400496
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutanamide
CID 39820085
N-[(3-methylpiperidin-3-yl)methyl]pyridazine-4-carboxamide
CID 104671755

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea (CID 128747490) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea is CC1(CNC(=O)Nc2cc3c(cc2Cl)OCCO3)CCCNC1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea?
The InChIKey is VCPSXOPKLBVPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-16(3-2-4-18-9-16)10-19-15(21)20-12-8-14-13(7-11(12)17)22-5-6-23-14/h7-8,18H,2-6,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea has a molecular weight of 339.82 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(3-methylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 128747490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).