9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide

C26H22N4O3 — CID 67807071

IUPAC9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(Oc2ccc3c(N)c2-c2ccccc2-3)cc1
InChIInChI=1S/C18H14N2O.C8H8N2O2/c19-11-5-7-12(8-6-11)21-16-10-9-15-13-3-1-2-4-14(13)17(16)18(15)20;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-10H,19-20H2;1-4H,(H2,9,11)(H2,10,12)
InChIKeyMAAGOYXHUKZXAF-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.18
Rot. Bonds4

About 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide

9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide (PubChem CID 67807071) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide
PubChem CID67807071
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(Oc2ccc3c(N)c2-c2ccccc2-3)cc1
InChIInChI=1S/C18H14N2O.C8H8N2O2/c19-11-5-7-12(8-6-11)21-16-10-9-15-13-3-1-2-4-14(13)17(16)18(15)20;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-10H,19-20H2;1-4H,(H2,9,11)(H2,10,12)
InChIKeyMAAGOYXHUKZXAF-UHFFFAOYSA-N
XLogP4.18
TPSA147.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-carbamoylphenoxy)benzamide
CID 156597124
2-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 115547056
4-(2-amino-3-cyanophenoxy)benzamide
CID 104717169
4-[2-(aminomethyl)phenoxy]benzamide
CID 28824744
[4-[4-[2-(4-aminophenoxy)benzoyl]phenoxy]phenyl]-[2-(4-aminophenoxy)phenyl]methanone
CID 70183152
4-[2-(hydroxymethyl)phenoxy]benzamide
CID 28946171
4-(2-cyanophenoxy)benzamide
CID 28825078
3,6-bis(4-aminophenoxy)benzene-1,2-diamine
CID 158381667
4-aminobenzamide;methanol
CID 144801245
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
4-[2-[(1R)-1-hydroxypropyl]phenoxy]benzamide
CID 103960520

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide?
The IUPAC name of 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide (CID 67807071) is 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide.
What is the SMILES notation for 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide?
The canonical SMILES for 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(N)=O)cc1.Nc1ccc(Oc2ccc3c(N)c2-c2ccccc2-3)cc1.
What is the InChIKey of 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide?
The InChIKey is MAAGOYXHUKZXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O.C8H8N2O2/c19-11-5-7-12(8-6-11)21-16-10-9-15-13-3-1-2-4-14(13)17(16)18(15)20;9-7(11)5-1-2-6(4-3-5)8(10)12/h1-10H,19-20H2;1-4H,(H2,9,11)(H2,10,12).
What are the key properties of 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide?
9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminophenoxy)tricyclo[6.3.1.02,7]dodeca-1(12),2,4,6,8,10-hexaen-12-amine;benzene-1,4-dicarboxamide is sourced from PubChem (CID 67807071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).