2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide

C36H42I2N6O2 — CID 155453992

IUPAC2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide
SMILESNc1ccc(CN(CCCCCCN(CC(=O)Nc2ccc(I)cc2)Cc2ccc(N)cc2)CC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C36H42I2N6O2/c37-29-9-17-33(18-10-29)41-35(45)25-43(23-27-5-13-31(39)14-6-27)21-3-1-2-4-22-44(24-28-7-15-32(40)16-8-28)26-36(46)42-34-19-11-30(38)12-20-34/h5-20H,1-4,21-26,39-40H2,(H,41,45)(H,42,46)
InChIKeyJXZMQUQTZKDEFU-UHFFFAOYSA-N
MW844.58 g/mol
LogP7.20
Rot. Bonds17

About 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide

2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide (PubChem CID 155453992) has the molecular formula C36H42I2N6O2 and a molecular weight of 844.58 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide
PubChem CID155453992
Molecular FormulaC36H42I2N6O2
Molecular Weight844.58 g/mol
Exact Mass844.15
IUPAC Name2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide
SMILESNc1ccc(CN(CCCCCCN(CC(=O)Nc2ccc(I)cc2)Cc2ccc(N)cc2)CC(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C36H42I2N6O2/c37-29-9-17-33(18-10-29)41-35(45)25-43(23-27-5-13-31(39)14-6-27)21-3-1-2-4-22-44(24-28-7-15-32(40)16-8-28)26-36(46)42-34-19-11-30(38)12-20-34/h5-20H,1-4,21-26,39-40H2,(H,41,45)(H,42,46)
InChIKeyJXZMQUQTZKDEFU-UHFFFAOYSA-N
XLogP7.20
TPSA116.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.58
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
CID 165375318
2-[[2-(4-aminoanilino)-2-oxoethyl]-(2-amino-2-oxoethyl)amino]acetamide
CID 62924176
N-(4-aminophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 61425121
N-(4-aminophenyl)-3-(dibutylamino)propanamide
CID 28982366
2-[(4-aminophenyl)methyl-methylamino]-N-(4-bromophenyl)acetamide
CID 43458291
N-(4-aminophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263037
2-[(4-aminophenyl)methyl-propylamino]-N-carbamoylacetamide
CID 43459558
2-[butyl(ethyl)amino]-N-(4-ethylphenyl)acetamide
CID 55437047
4-[(2-amino-2-oxoethyl)-ethylamino]-N-(4-aminophenyl)butanamide
CID 103101347
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998
3-[[2-(4-iodoanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911438

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide (CID 155453992) is 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide is Nc1ccc(CN(CCCCCCN(CC(=O)Nc2ccc(I)cc2)Cc2ccc(N)cc2)CC(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide?
The InChIKey is JXZMQUQTZKDEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42I2N6O2/c37-29-9-17-33(18-10-29)41-35(45)25-43(23-27-5-13-31(39)14-6-27)21-3-1-2-4-22-44(24-28-7-15-32(40)16-8-28)26-36(46)42-34-19-11-30(38)12-20-34/h5-20H,1-4,21-26,39-40H2,(H,41,45)(H,42,46).
What are the key properties of 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide?
2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide has a molecular weight of 844.58 g/mol, XLogP of 7.20, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 155453992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).