N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide

C26H31N3O2 — CID 146088249

IUPACN-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(NC(N)=O)c5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H31N3O2/c1-16-6-7-20(8-17(16)2)25-11-18-9-19(12-25)14-26(13-18,15-25)23(30)28-21-4-3-5-22(10-21)29-24(27)31/h3-8,10,18-19H,9,11-15H2,1-2H3,(H,28,30)(H3,27,29,31)
InChIKeyFCJQXQWVRIKRJQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.27
Rot. Bonds4

About N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide

N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide (PubChem CID 146088249) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
PubChem CID146088249
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide
SMILESCc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(NC(N)=O)c5)(C4)C2)C3)cc1C
InChIInChI=1S/C26H31N3O2/c1-16-6-7-20(8-17(16)2)25-11-18-9-19(12-25)14-26(13-18,15-25)23(30)28-21-4-3-5-22(10-21)29-24(27)31/h3-8,10,18-19H,9,11-15H2,1-2H3,(H,28,30)(H3,27,29,31)
InChIKeyFCJQXQWVRIKRJQ-UHFFFAOYSA-N
XLogP5.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
3-(4-methylphenyl)-N-(3-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55416136
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
(5S,7R)-3-(4-methylphenyl)-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]adamantane-1-carboxamide
CID 27787859
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 26857417
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937
N-[3-(ethylcarbamoyl)phenyl]-3-phenyladamantane-1-carboxamide
CID 52990873
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661

Frequently Asked Questions

What is the IUPAC name of N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide (CID 146088249) is N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide is Cc1ccc(C23CC4CC(CC(C(=O)Nc5cccc(NC(N)=O)c5)(C4)C2)C3)cc1C.
What is the InChIKey of N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide?
The InChIKey is FCJQXQWVRIKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16-6-7-20(8-17(16)2)25-11-18-9-19(12-25)14-26(13-18,15-25)23(30)28-21-4-3-5-22(10-21)29-24(27)31/h3-8,10,18-19H,9,11-15H2,1-2H3,(H,28,30)(H3,27,29,31).
What are the key properties of N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide?
N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(carbamoylamino)phenyl]-3-(3,4-dimethylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 146088249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).