1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide

C22H22N4O3 — CID 139753115

IUPAC1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(N)c3)c2)cc1N
InChIInChI=1S/C22H22N4O3/c1-12-3-5-16(10-19(12)23)25-21(28)14-7-15(9-18(27)8-14)22(29)26-17-6-4-13(2)20(24)11-17/h3-11,27H,23-24H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyLKQMMQQLTFOTDL-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.68
Rot. Bonds4

About 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide

1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide (PubChem CID 139753115) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide
PubChem CID139753115
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(N)c3)c2)cc1N
InChIInChI=1S/C22H22N4O3/c1-12-3-5-16(10-19(12)23)25-21(28)14-7-15(9-18(27)8-14)22(29)26-17-6-4-13(2)20(24)11-17/h3-11,27H,23-24H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyLKQMMQQLTFOTDL-UHFFFAOYSA-N
XLogP3.68
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
N-(3-amino-4-methylphenyl)-3,5-dimethoxybenzamide
CID 24709261
1-N,3-N-bis[3-[(4-amino-3-methylbenzoyl)amino]phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139753091
N-(3-bromo-4-methylphenyl)-3,5-dihydroxybenzamide
CID 107703359
N-(3-amino-4-methylphenyl)-3,4-dichlorobenzamide
CID 24695862
N-(3-amino-4-methylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79726156
1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 19832585
3-amino-N-(3-iodo-4-methylphenyl)-4-methylbenzamide
CID 43707949
N-(3-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 22732292
N-(4-fluoro-3-methylphenyl)-3,5-dihydroxybenzamide
CID 104938981
3-amino-5-fluoro-N-(3-hydroxy-4-methylphenyl)-4-methylbenzamide
CID 107699249
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide (CID 139753115) is 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide is Cc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(N)c3)c2)cc1N.
What is the InChIKey of 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is LKQMMQQLTFOTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12-3-5-16(10-19(12)23)25-21(28)14-7-15(9-18(27)8-14)22(29)26-17-6-4-13(2)20(24)11-17/h3-11,27H,23-24H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.68, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 139753115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).