3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea

C20H23ClN2O4 — CID 55472944

IUPAC3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H23ClN2O4/c1-23(13-15-4-3-5-16(10-15)25-2)20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,6-9,13H2,1-2H3,(H,22,24)
InChIKeyLOCANXMSUXNIIE-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.50
Rot. Bonds6

About 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea

3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea (PubChem CID 55472944) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
PubChem CID55472944
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1cccc(CN(C)C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H23ClN2O4/c1-23(13-15-4-3-5-16(10-15)25-2)20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,6-9,13H2,1-2H3,(H,22,24)
InChIKeyLOCANXMSUXNIIE-UHFFFAOYSA-N
XLogP3.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea with MolForge

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Related Compounds

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea
CID 55742781
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 55695378
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(3-phenoxypropyl)urea
CID 36520782
N-[2-[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]ethyl]cyclopentanecarboxamide
CID 60612591
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methoxy-3-pyridinyl)urea
CID 55745003
1-[(3-methoxyphenyl)methyl]-1-methyl-3-[2-[(S)-phenylsulfinyl]ethyl]urea
CID 95347885
6-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29206385
3-[[[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzamide
CID 134006466
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea (CID 55472944) is 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea is COc1cccc(CN(C)C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is LOCANXMSUXNIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-23(13-15-4-3-5-16(10-15)25-2)20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,6-9,13H2,1-2H3,(H,22,24).
What are the key properties of 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea?
3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 390.87 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 55472944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).