phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate

C30H29NO2 — CID 101258973

IUPACphenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate
SMILESO=C(/N=C(/Oc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c32-28(24-7-3-1-4-8-24)31-29(33-27-9-5-2-6-10-27)25-11-13-26(14-12-25)30-18-21-15-22(19-30)17-23(16-21)20-30/h1-14,21-23H,15-20H2/b31-29+
InChIKeyHDPXUKRRNAPPEL-OWWNRXNESA-N
MW435.57 g/mol
LogP6.82
Rot. Bonds4

About phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate

phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate (PubChem CID 101258973) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate.

Molecular Properties

Compound Namephenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate
PubChem CID101258973
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Namephenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate
SMILESO=C(/N=C(/Oc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c32-28(24-7-3-1-4-8-24)31-29(33-27-9-5-2-6-10-27)25-11-13-26(14-12-25)30-18-21-15-22(19-30)17-23(16-21)20-30/h1-14,21-23H,15-20H2/b31-29+
InChIKeyHDPXUKRRNAPPEL-OWWNRXNESA-N
XLogP6.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diphenoxymethylidene)benzamide
CID 13307152
[4-(1-adamantyl)phenyl] N-(benzenesulfonyl)carbamate
CID 4043567
[(1S,3R)-2-bromo-5-phenyl-2-adamantyl]-phenylmethanone
CID 11741375
2-[[4-(1-adamantyl)phenoxy]methyl]-3H-benzimidazole-5-carboxylic acid
CID 24966536
[4-(1-adamantyl)phenyl]-phenyliodanium
CID 154594349
1-[4-[[4-(1-adamantyl)phenyl]-diazomethyl]phenyl]adamantane
CID 137408787
1-(4-phenylsulfanylphenyl)adamantane
CID 118102997
N-[4-(1-adamantyl)phenyl]-1-(4-phenoxyphenyl)methanimine
CID 4646171
phenyl (Z)-N-hydroxybenzenecarboximidate
CID 22215228
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
CID 6620649
[4-(1-adamantyl)phenyl] N-propylcarbamate
CID 5154049

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate?
The IUPAC name of phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate (CID 101258973) is phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate.
What is the SMILES notation for phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate?
The canonical SMILES for phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate is O=C(/N=C(/Oc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1.
What is the InChIKey of phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate?
The InChIKey is HDPXUKRRNAPPEL-OWWNRXNESA-N. The full InChI is InChI=1S/C30H29NO2/c32-28(24-7-3-1-4-8-24)31-29(33-27-9-5-2-6-10-27)25-11-13-26(14-12-25)30-18-21-15-22(19-30)17-23(16-21)20-30/h1-14,21-23H,15-20H2/b31-29+.
What are the key properties of phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate?
phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate has a molecular weight of 435.57 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(1-adamantyl)-N-benzoylbenzenecarboximidate is sourced from PubChem (CID 101258973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).