2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide

C34H30N4O3 — CID 139790014

IUPAC2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(-c2ccc(Cc3ccc(N)cc3)cc2)c(O)c(C(N)=O)c1-c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C34H30N4O3/c35-26-13-5-22(6-14-26)17-20-1-9-24(10-2-20)28-19-29(33(37)40)30(31(32(28)39)34(38)41)25-11-3-21(4-12-25)18-23-7-15-27(36)16-8-23/h1-16,19,39H,17-18,35-36H2,(H2,37,40)(H2,38,41)
InChIKeyAZFIOTDIMRUHGZ-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.27
Rot. Bonds8

About 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide

2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide (PubChem CID 139790014) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide
PubChem CID139790014
Molecular FormulaC34H30N4O3
Molecular Weight542.64 g/mol
Exact Mass542.23
IUPAC Name2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(-c2ccc(Cc3ccc(N)cc3)cc2)c(O)c(C(N)=O)c1-c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C34H30N4O3/c35-26-13-5-22(6-14-26)17-20-1-9-24(10-2-20)28-19-29(33(37)40)30(31(32(28)39)34(38)41)25-11-3-21(4-12-25)18-23-7-15-27(36)16-8-23/h1-16,19,39H,17-18,35-36H2,(H2,37,40)(H2,38,41)
InChIKeyAZFIOTDIMRUHGZ-UHFFFAOYSA-N
XLogP5.27
TPSA158.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.27
H-Bond Donors ≤ 55
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

tricyclo[5.2.2.12,6]dodeca-1(9),2,4,6(12),7,10-hexaene-3,12-dicarboxamide
CID 68734133
5-amino-2-(4-aminophenyl)benzamide
CID 68787804
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
CID 138643484
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
2-(4-aminophenyl)-6-carbamoylbenzoic acid
CID 158760477
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
2-(4-aminophenyl)-4,6-dichlorophenol
CID 39225052
3,4-bis(4-methylphenyl)benzene-1,2-dicarboxamide
CID 174942575
4-amino-2-[4-[4-(5-amino-2-carbamoylphenyl)-3-hydroxyphenyl]-2-hydroxyphenyl]benzamide
CID 175851652
5-phenyl-2,4-dipropylbenzene-1,3-dicarboxamide;hydrochloride
CID 161172610

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide (CID 139790014) is 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide is NC(=O)c1cc(-c2ccc(Cc3ccc(N)cc3)cc2)c(O)c(C(N)=O)c1-c1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is AZFIOTDIMRUHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O3/c35-26-13-5-22(6-14-26)17-20-1-9-24(10-2-20)28-19-29(33(37)40)30(31(32(28)39)34(38)41)25-11-3-21(4-12-25)18-23-7-15-27(36)16-8-23/h1-16,19,39H,17-18,35-36H2,(H2,37,40)(H2,38,41).
What are the key properties of 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide?
2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-[(4-aminophenyl)methyl]phenyl]-4-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 139790014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).