1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride

C15H22Cl3N3O2 — CID 66976464

IUPAC1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
SMILESCCNC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H21Cl2N3O2.ClH/c1-2-19-15(21)20-9-11-8-18-5-6-22-14(11)10-3-4-12(16)13(17)7-10;/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,19,20,21);1H
InChIKeyDFLTZGWUKSSKOP-UHFFFAOYSA-N
MW382.72 g/mol
LogP3.01
Rot. Bonds4

About 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride

1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride (PubChem CID 66976464) has the molecular formula C15H22Cl3N3O2 and a molecular weight of 382.72 g/mol. Its IUPAC name is 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride.

Molecular Properties

Compound Name1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
PubChem CID66976464
Molecular FormulaC15H22Cl3N3O2
Molecular Weight382.72 g/mol
Exact Mass381.08
IUPAC Name1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
SMILESCCNC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H21Cl2N3O2.ClH/c1-2-19-15(21)20-9-11-8-18-5-6-22-14(11)10-3-4-12(16)13(17)7-10;/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,19,20,21);1H
InChIKeyDFLTZGWUKSSKOP-UHFFFAOYSA-N
XLogP3.01
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.72
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride with MolForge

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Related Compounds

methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
CID 66975489
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfonylacetamide;hydrochloride
CID 66975581
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-4,7-dioxo-1,3-dioxepine-2-carboxamide
CID 141397371
N-[[(6S,7R)-7-(3-chloro-4-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181879
N-[[7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 67114469
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
N-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(2H-tetrazol-5-yl)benzamide
CID 123634243
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride?
The IUPAC name of 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride (CID 66976464) is 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride.
What is the SMILES notation for 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride?
The canonical SMILES for 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride is CCNC(=O)NCC1CNCCOC1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride?
The InChIKey is DFLTZGWUKSSKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2.ClH/c1-2-19-15(21)20-9-11-8-18-5-6-22-14(11)10-3-4-12(16)13(17)7-10;/h3-4,7,11,14,18H,2,5-6,8-9H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride?
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride has a molecular weight of 382.72 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride is sourced from PubChem (CID 66976464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).