3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea

C18H18Cl2N2O2 — CID 90635868

IUPAC3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O2/c1-22(18(23)21-14-6-7-16(19)17(20)9-14)10-15-8-12-4-2-3-5-13(12)11-24-15/h2-7,9,15H,8,10-11H2,1H3,(H,21,23)
InChIKeyBUJIPTHKTRUTLP-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.60
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea

3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea (PubChem CID 90635868) has the molecular formula C18H18Cl2N2O2 and a molecular weight of 365.26 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
PubChem CID90635868
Molecular FormulaC18H18Cl2N2O2
Molecular Weight365.26 g/mol
Exact Mass364.07
IUPAC Name3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
SMILESCN(CC1Cc2ccccc2CO1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H18Cl2N2O2/c1-22(18(23)21-14-6-7-16(19)17(20)9-14)10-15-8-12-4-2-3-5-13(12)11-24-15/h2-7,9,15H,8,10-11H2,1H3,(H,21,23)
InChIKeyBUJIPTHKTRUTLP-UHFFFAOYSA-N
XLogP4.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635864
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
3-(3,4-dichlorophenyl)-1-methyl-1-(piperidin-4-ylmethyl)urea
CID 79720369
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
CID 90635760
1-(3-bromopropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 106441536

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea (CID 90635868) is 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea is CN(CC1Cc2ccccc2CO1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
The InChIKey is BUJIPTHKTRUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2/c1-22(18(23)21-14-6-7-16(19)17(20)9-14)10-15-8-12-4-2-3-5-13(12)11-24-15/h2-7,9,15H,8,10-11H2,1H3,(H,21,23).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea?
3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea has a molecular weight of 365.26 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea is sourced from PubChem (CID 90635868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).