1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide

C33H22N4O3 — CID 59499518

IUPAC1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
SMILESC#Cc1cccc(NC(=O)Nc2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C33H22N4O3/c1-4-22-10-7-13-27(16-22)34-31(38)25-19-26(32(39)35-28-14-8-11-23(5-2)17-28)21-30(20-25)37-33(40)36-29-15-9-12-24(6-3)18-29/h1-3,7-21H,(H,34,38)(H,35,39)(H2,36,37,40)
InChIKeyYWGYHCQCZKIRSS-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.78
Rot. Bonds6

About 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide

1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide (PubChem CID 59499518) has the molecular formula C33H22N4O3 and a molecular weight of 522.56 g/mol. Its IUPAC name is 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
PubChem CID59499518
Molecular FormulaC33H22N4O3
Molecular Weight522.56 g/mol
Exact Mass522.17
IUPAC Name1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
SMILESC#Cc1cccc(NC(=O)Nc2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C33H22N4O3/c1-4-22-10-7-13-27(16-22)34-31(38)25-19-26(32(39)35-28-14-8-11-23(5-2)17-28)21-30(20-25)37-33(40)36-29-15-9-12-24(6-3)18-29/h1-3,7-21H,(H,34,38)(H,35,39)(H2,36,37,40)
InChIKeyYWGYHCQCZKIRSS-UHFFFAOYSA-N
XLogP5.78
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
5-bromo-N-(3-ethynylphenyl)thiophene-3-carboxamide
CID 39677708
3-amino-4,5-dichloro-N-(3-ethynylphenyl)benzamide
CID 61117105
N-[3-[(3-ethynylphenyl)carbamoylamino]phenyl]sulfamoyl fluoride
CID 162421413
2-benzamido-N-(3-ethynylphenyl)benzamide
CID 43050120
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
CID 24676247
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide (CID 59499518) is 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide is C#Cc1cccc(NC(=O)Nc2cc(C(=O)Nc3cccc(C#C)c3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide?
The InChIKey is YWGYHCQCZKIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4O3/c1-4-22-10-7-13-27(16-22)34-31(38)25-19-26(32(39)35-28-14-8-11-23(5-2)17-28)21-30(20-25)37-33(40)36-29-15-9-12-24(6-3)18-29/h1-3,7-21H,(H,34,38)(H,35,39)(H2,36,37,40).
What are the key properties of 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide has a molecular weight of 522.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59499518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).