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

C26H31N3O2 — CID 3505019

IUPAC1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCOc1ccc(C=NNC(=O)NC23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C26H31N3O2/c1-18-3-7-22(8-4-18)25-12-20-11-21(13-25)15-26(14-20,17-25)28-24(30)29-27-16-19-5-9-23(31-2)10-6-19/h3-10,16,20-21H,11-15,17H2,1-2H3,(H2,28,29,30)
InChIKeyMOVNTYYLLQTUBL-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.93
Rot. Bonds5

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

1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 3505019) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
PubChem CID3505019
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCOc1ccc(C=NNC(=O)NC23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1
InChIInChI=1S/C26H31N3O2/c1-18-3-7-22(8-4-18)25-12-20-11-21(13-25)15-26(14-20,17-25)28-24(30)29-27-16-19-5-9-23(31-2)10-6-19/h3-10,16,20-21H,11-15,17H2,1-2H3,(H2,28,29,30)
InChIKeyMOVNTYYLLQTUBL-UHFFFAOYSA-N
XLogP4.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.93
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-(benzylideneamino)-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 3363317
1-[(E)-(4-cyclooctyloxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea
CID 45022548
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
1-benzyl-3-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]urea
CID 98173867
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
2-(4-methoxyphenoxy)ethyl (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 2084263
1-[[4-(1-adamantyl)phenyl]methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 155923399

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea (CID 3505019) is 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is COc1ccc(C=NNC(=O)NC23CC4CC(C2)CC(c2ccc(C)cc2)(C4)C3)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The InChIKey is MOVNTYYLLQTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18-3-7-22(8-4-18)25-12-20-11-21(13-25)15-26(14-20,17-25)28-24(30)29-27-16-19-5-9-23(31-2)10-6-19/h3-10,16,20-21H,11-15,17H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 417.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylideneamino]-3-[3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 3505019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).