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

C20H23ClN2O4 — CID 55742781

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea
SMILESCCOc1cccc(CNC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H23ClN2O4/c1-2-25-16-5-3-4-15(10-16)13-23-20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H2,22,23,24)
InChIKeyIVWIPNOGWPYHON-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.55
Rot. Bonds7

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

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea (PubChem CID 55742781) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea
PubChem CID55742781
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea
SMILESCCOc1cccc(CNC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C20H23ClN2O4/c1-2-25-16-5-3-4-15(10-16)13-23-20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H2,22,23,24)
InChIKeyIVWIPNOGWPYHON-UHFFFAOYSA-N
XLogP3.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(3-chloro-5-ethoxy-4-propoxybenzyl)-1-butanamine hydrochloride
CID 2962384
N-{3-chloro-4-[(2-chlorobenzyl)oxy]-5-methoxybenzyl}cyclopentanamine hydrochloride
CID 2962400
US8722896, (+/-)-2-Methyl-3-((2-methoxy)benzylamino)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080393
US8722896, (+/-)-2-Methyl-3-((3-acetoxy)benzylamino)-N-(9-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-isobutylpropanamide
CID 58080565
2-[(3-Chloro-4-ethoxy-5-methoxybenzyl)amino]-1-phenylethanol
CID 2996938
N-[4-(benzyloxy)-3-chloro-5-ethoxybenzyl]cyclopentanamine hydrochloride
CID 2950681
N-(3-chloro-4-ethoxy-5-methoxybenzyl)-2-methyl-1-propanamine hydrochloride
CID 2959475
2-[(3-Chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 2979608
2-[(3-Chloro-4-ethoxy-5-methoxybenzyl)amino]-1-phenylethanol hydrochloride
CID 2996937
2-[(3-Chloro-4,5-diethoxybenzyl)amino]-1-phenyl-1-propanol
CID 4727895
2-(2-chlorophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 4878725
N-{3-chloro-4-[(2-fluorobenzyl)oxy]-5-methoxybenzyl}-N-cyclopentylamine
CID 11948817

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea (CID 55742781) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea is CCOc1cccc(CNC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea?
The InChIKey is IVWIPNOGWPYHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-2-25-16-5-3-4-15(10-16)13-23-20(24)22-7-6-14-11-17(21)19-18(12-14)26-8-9-27-19/h3-5,10-12H,2,6-9,13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea has a molecular weight of 390.87 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3-ethoxyphenyl)methyl]urea is sourced from PubChem (CID 55742781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).