1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea

C15H22N2O2 — CID 90635908

IUPAC1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C15H22N2O2/c1-3-8-16-15(18)17(2)10-14-9-12-6-4-5-7-13(12)11-19-14/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyJPDKEDPTZHCEON-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.18
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea (PubChem CID 90635908) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
PubChem CID90635908
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
SMILESCCCNC(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C15H22N2O2/c1-3-8-16-15(18)17(2)10-14-9-12-6-4-5-7-13(12)11-19-14/h4-7,14H,3,8-11H2,1-2H3,(H,16,18)
InChIKeyJPDKEDPTZHCEON-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
3-cyclohexyl-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635862
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethylpropanamide
CID 90635601
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
3-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635868
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635864
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
CID 100752197
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 90635834
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 90635671

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea (CID 90635908) is 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea is CCCNC(=O)N(C)CC1Cc2ccccc2CO1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea?
The InChIKey is JPDKEDPTZHCEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-8-16-15(18)17(2)10-14-9-12-6-4-5-7-13(12)11-19-14/h4-7,14H,3,8-11H2,1-2H3,(H,16,18).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea?
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea has a molecular weight of 262.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea is sourced from PubChem (CID 90635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).