1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea

C33H43N3O2 — CID 45022548

IUPAC1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)N/N=C/c5ccc(OC6CCCCCCC6)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C33H43N3O2/c1-24-9-13-28(14-10-24)32-18-26-17-27(19-32)21-33(20-26,23-32)35-31(37)36-34-22-25-11-15-30(16-12-25)38-29-7-5-3-2-4-6-8-29/h9-16,22,26-27,29H,2-8,17-21,23H2,1H3,(H2,35,36,37)/b34-22+
InChIKeyPUVNKBQWEGACHJ-PPOKSSTKSA-N
MW513.73 g/mol
LogP7.41
Rot. Bonds6

About 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea

1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 45022548) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
PubChem CID45022548
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)N/N=C/c5ccc(OC6CCCCCCC6)cc5)(C4)C2)C3)cc1
InChIInChI=1S/C33H43N3O2/c1-24-9-13-28(14-10-24)32-18-26-17-27(19-32)21-33(20-26,23-32)35-31(37)36-34-22-25-11-15-30(16-12-25)38-29-7-5-3-2-4-6-8-29/h9-16,22,26-27,29H,2-8,17-21,23H2,1H3,(H2,35,36,37)/b34-22+
InChIKeyPUVNKBQWEGACHJ-PPOKSSTKSA-N
XLogP7.41
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3505019
1-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3363317
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 135576654
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 135559036
1-(1-adamantyl)-3-[(4-hydroxyphenyl)methylideneamino]urea
CID 3777262
N-[(4-cyclopentyloxyphenyl)methylideneamino]-4-methylaniline
CID 110840948
N-[(4-cyclohexyloxyphenyl)methylideneamino]methanamine
CID 110839617
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
1,2-bis[(4-cyclopentyloxyphenyl)methylideneamino]guanidine
CID 123913472
cyclohexyl N-[(4-methylphenyl)methylidene]carbamate
CID 2759800
(5S,7S)-3-(4-methylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]adamantane-1-carboxamide
CID 98125859

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The IUPAC name of 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (CID 45022548) is 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The canonical SMILES for 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is Cc1ccc(C23CC4CC(CC(NC(=O)N/N=C/c5ccc(OC6CCCCCCC6)cc5)(C4)C2)C3)cc1.
What is the InChIKey of 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The InChIKey is PUVNKBQWEGACHJ-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-24-9-13-28(14-10-24)32-18-26-17-27(19-32)21-33(20-26,23-32)35-31(37)36-34-22-25-11-15-30(16-12-25)38-29-7-5-3-2-4-6-8-29/h9-16,22,26-27,29H,2-8,17-21,23H2,1H3,(H2,35,36,37)/b34-22+.
What are the key properties of 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 513.73 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 45022548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).