1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

C21H24N4O3 — CID 72878846

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)NCC3OCCc4ccccc43)c2)C1=O
InChIInChI=1S/C21H24N4O3/c1-24-10-11-25(21(24)27)17-7-4-6-16(13-17)23-20(26)22-14-19-18-8-3-2-5-15(18)9-12-28-19/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,26)
InChIKeyNNZJAYLSGROXKK-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.99
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea (PubChem CID 72878846) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
PubChem CID72878846
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
SMILESCN1CCN(c2cccc(NC(=O)NCC3OCCc4ccccc43)c2)C1=O
InChIInChI=1S/C21H24N4O3/c1-24-10-11-25(21(24)27)17-7-4-6-16(13-17)23-20(26)22-14-19-18-8-3-2-5-15(18)9-12-28-19/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,26)
InChIKeyNNZJAYLSGROXKK-UHFFFAOYSA-N
XLogP2.99
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea (CID 72878846) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea is CN1CCN(c2cccc(NC(=O)NCC3OCCc4ccccc43)c2)C1=O.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
The InChIKey is NNZJAYLSGROXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-24-10-11-25(21(24)27)17-7-4-6-16(13-17)23-20(26)22-14-19-18-8-3-2-5-15(18)9-12-28-19/h2-8,13,19H,9-12,14H2,1H3,(H2,22,23,26).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea has a molecular weight of 380.45 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea is sourced from PubChem (CID 72878846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).