1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea

C36H37N3O5 — CID 59707335

IUPAC1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea
SMILESCC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(c2)CC2(C3)OCCO2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H37N3O5/c1-25(2)32-18-30(22-37-39-35(40)38-31-14-13-28-20-36(21-29(28)17-31)43-15-16-44-36)33(41-23-26-9-5-3-6-10-26)19-34(32)42-24-27-11-7-4-8-12-27/h3-14,17-19,22,25H,15-16,20-21,23-24H2,1-2H3,(H2,38,39,40)/b37-22+
InChIKeyCBPAZMPCHJSXRA-SEBMTOOBSA-N
MW591.71 g/mol
LogP6.97
Rot. Bonds10

About 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea

1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea (PubChem CID 59707335) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea.

Molecular Properties

Compound Name1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea
PubChem CID59707335
Molecular FormulaC36H37N3O5
Molecular Weight591.71 g/mol
Exact Mass591.27
IUPAC Name1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea
SMILESCC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(c2)CC2(C3)OCCO2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C36H37N3O5/c1-25(2)32-18-30(22-37-39-35(40)38-31-14-13-28-20-36(21-29(28)17-31)43-15-16-44-36)33(41-23-26-9-5-3-6-10-26)19-34(32)42-24-27-11-7-4-8-12-27/h3-14,17-19,22,25H,15-16,20-21,23-24H2,1-2H3,(H2,38,39,40)/b37-22+
InChIKeyCBPAZMPCHJSXRA-SEBMTOOBSA-N
XLogP6.97
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[4-(ethoxymethoxy)-2-phenylmethoxy-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea
CID 67340950
1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-(1-methylindol-5-yl)urea;3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 172986691
1-[(E)-(2,4-dibutoxy-5-propan-2-ylphenyl)methylideneamino]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 89248532
1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5148773
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
CID 172945681
CID 172945681
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190479
1-(3-chlorophenyl)-3-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]urea
CID 110534842
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea?
The IUPAC name of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea (CID 59707335) is 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea.
What is the SMILES notation for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea?
The canonical SMILES for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea is CC(C)c1cc(/C=N/NC(=O)Nc2ccc3c(c2)CC2(C3)OCCO2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea?
The InChIKey is CBPAZMPCHJSXRA-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-25(2)32-18-30(22-37-39-35(40)38-31-14-13-28-20-36(21-29(28)17-31)43-15-16-44-36)33(41-23-26-9-5-3-6-10-26)19-34(32)42-24-27-11-7-4-8-12-27/h3-14,17-19,22,25H,15-16,20-21,23-24H2,1-2H3,(H2,38,39,40)/b37-22+.
What are the key properties of 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea?
1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea has a molecular weight of 591.71 g/mol, XLogP of 6.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]methylideneamino]-3-spiro[1,3-dihydroindene-2,2'-1,3-dioxolane]-5-ylurea is sourced from PubChem (CID 59707335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).