1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide

C34H30N4O5 — CID 19832585

IUPAC1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(Oc4ccc(N)cc4)c3)c2)cc1Oc1ccc(N)cc1
InChIInChI=1S/C34H30N4O5/c1-20-3-9-26(18-31(20)42-29-11-5-24(35)6-12-29)37-33(40)22-15-23(17-28(39)16-22)34(41)38-27-10-4-21(2)32(19-27)43-30-13-7-25(36)8-14-30/h3-19,39H,35-36H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyZDGYWJDHALPTGK-UHFFFAOYSA-N
MW574.64 g/mol
LogP7.26
Rot. Bonds8

About 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide

1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide (PubChem CID 19832585) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
PubChem CID19832585
Molecular FormulaC34H30N4O5
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Name1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(Oc4ccc(N)cc4)c3)c2)cc1Oc1ccc(N)cc1
InChIInChI=1S/C34H30N4O5/c1-20-3-9-26(18-31(20)42-29-11-5-24(35)6-12-29)37-33(40)22-15-23(17-28(39)16-22)34(41)38-27-10-4-21(2)32(19-27)43-30-13-7-25(36)8-14-30/h3-19,39H,35-36H2,1-2H3,(H,37,40)(H,38,41)
InChIKeyZDGYWJDHALPTGK-UHFFFAOYSA-N
XLogP7.26
TPSA148.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 57.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

1-N,3-N-bis(3-amino-4-methylphenyl)-5-hydroxybenzene-1,3-dicarboxamide
CID 139753115
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
N-(3-bromo-4-methylphenyl)-3,5-dihydroxybenzamide
CID 107703359
N-(4-aminophenyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxamide
CID 63215140
1-N,3-N-bis[3-[(4-amino-3-methylbenzoyl)amino]phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139753091
1-N-[4-[3-[(3-acetylbenzoyl)amino]phenoxy]phenyl]-5-hydroxy-3-N-[3-(4-methylphenoxy)phenyl]benzene-1,3-dicarboxamide
CID 59281713
N-(3-hydroxy-4-methylphenyl)-4-methoxybenzamide
CID 1228319
3-amino-5-bromo-N-(3-hydroxy-4-methylphenyl)benzamide
CID 107699369
N-(3-amino-4-methylphenyl)-3-hydroxy-5-(trifluoromethyl)benzamide
CID 143654172
N-(4-fluoro-3-methylphenyl)-3,5-dihydroxybenzamide
CID 104938981

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide (CID 19832585) is 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide is Cc1ccc(NC(=O)c2cc(O)cc(C(=O)Nc3ccc(C)c(Oc4ccc(N)cc4)c3)c2)cc1Oc1ccc(N)cc1.
What is the InChIKey of 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is ZDGYWJDHALPTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-20-3-9-26(18-31(20)42-29-11-5-24(35)6-12-29)37-33(40)22-15-23(17-28(39)16-22)34(41)38-27-10-4-21(2)32(19-27)43-30-13-7-25(36)8-14-30/h3-19,39H,35-36H2,1-2H3,(H,37,40)(H,38,41).
What are the key properties of 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 574.64 g/mol, XLogP of 7.26, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 19832585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).