1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide

C28H37N3O2 — CID 57309710

IUPAC1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
SMILESNc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H37N3O2/c29-24-8-22(25(32)30-27-10-16-1-17(11-27)3-18(2-16)12-27)7-23(9-24)26(33)31-28-13-19-4-20(14-28)6-21(5-19)15-28/h7-9,16-21H,1-6,10-15,29H2,(H,30,32)(H,31,33)
InChIKeyYHVXMEVWFRLWBC-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.67
Rot. Bonds4

About 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide

1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide (PubChem CID 57309710) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
PubChem CID57309710
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide
SMILESNc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C28H37N3O2/c29-24-8-22(25(32)30-27-10-16-1-17(11-27)3-18(2-16)12-27)7-23(9-24)26(33)31-28-13-19-4-20(14-28)6-21(5-19)15-28/h7-9,16-21H,1-6,10-15,29H2,(H,30,32)(H,31,33)
InChIKeyYHVXMEVWFRLWBC-UHFFFAOYSA-N
XLogP4.67
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-amino-6-chloropyridine-4-carboxamide
CID 62153371
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
N-(1-adamantyl)-4-amino-1-methylpyrrole-2-carboxamide
CID 43642586
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
N-(1-adamantyl)-3,5-dichloro-4-methoxybenzamide
CID 17102619
N-(1-adamantyl)-5-aminopyridine-2-carboxamide
CID 81309951
N-(1-adamantyl)-2-amino-5-bromopyridine-3-carboxamide
CID 62153733
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-adamantyl)-4-bromo-3-chlorobenzamide
CID 81295141

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide (CID 57309710) is 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide is Nc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide?
The InChIKey is YHVXMEVWFRLWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c29-24-8-22(25(32)30-27-10-16-1-17(11-27)3-18(2-16)12-27)7-23(9-24)26(33)31-28-13-19-4-20(14-28)6-21(5-19)15-28/h7-9,16-21H,1-6,10-15,29H2,(H,30,32)(H,31,33).
What are the key properties of 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide?
1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide has a molecular weight of 447.62 g/mol, XLogP of 4.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(1-adamantyl)-5-aminobenzene-1,3-dicarboxamide is sourced from PubChem (CID 57309710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).