1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea

C18H19ClN2O3 — CID 17476609

IUPAC1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C18H19ClN2O3/c1-12-4-2-5-14(8-12)21-18(22)20-11-13-9-15(19)17-16(10-13)23-6-3-7-24-17/h2,4-5,8-10H,3,6-7,11H2,1H3,(H2,20,21,22)
InChIKeySGAUOWNFEDMXPI-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.13
Rot. Bonds3

About 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea (PubChem CID 17476609) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
PubChem CID17476609
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1
InChIInChI=1S/C18H19ClN2O3/c1-12-4-2-5-14(8-12)21-18(22)20-11-13-9-15(19)17-16(10-13)23-6-3-7-24-17/h2,4-5,8-10H,3,6-7,11H2,1H3,(H2,20,21,22)
InChIKeySGAUOWNFEDMXPI-UHFFFAOYSA-N
XLogP4.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-nitrophenyl)urea
CID 27733728
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 55501916
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
CID 167944055
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 78867722
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 31739509
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 40722996
1-(3,4-dichlorophenyl)-3-[(3-methylphenyl)methyl]urea
CID 108866438
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea (CID 17476609) is 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1.
What is the InChIKey of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea?
The InChIKey is SGAUOWNFEDMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-12-4-2-5-14(8-12)21-18(22)20-11-13-9-15(19)17-16(10-13)23-6-3-7-24-17/h2,4-5,8-10H,3,6-7,11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea?
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea has a molecular weight of 346.81 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 17476609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).