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

C36H38I2N6O6 — CID 165375318

IUPAC2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
SMILESO=C(CN(CCCCCCN(CC(=O)Nc1ccc(I)cc1)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1
InChIInChI=1S/C36H38I2N6O6/c37-29-9-13-31(14-10-29)39-35(45)25-41(23-27-5-17-33(18-6-27)43(47)48)21-3-1-2-4-22-42(24-28-7-19-34(20-8-28)44(49)50)26-36(46)40-32-15-11-30(38)12-16-32/h5-20H,1-4,21-26H2,(H,39,45)(H,40,46)
InChIKeyPCXGNZUULKDOCE-UHFFFAOYSA-N
MW904.54 g/mol
LogP7.85
Rot. Bonds19

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

2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide (PubChem CID 165375318) has the molecular formula C36H38I2N6O6 and a molecular weight of 904.54 g/mol. Its IUPAC name is 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
PubChem CID165375318
Molecular FormulaC36H38I2N6O6
Molecular Weight904.54 g/mol
Exact Mass904.09
IUPAC Name2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide
SMILESO=C(CN(CCCCCCN(CC(=O)Nc1ccc(I)cc1)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1
InChIInChI=1S/C36H38I2N6O6/c37-29-9-13-31(14-10-29)39-35(45)25-41(23-27-5-17-33(18-6-27)43(47)48)21-3-1-2-4-22-42(24-28-7-19-34(20-8-28)44(49)50)26-36(46)40-32-15-11-30(38)12-16-32/h5-20H,1-4,21-26H2,(H,39,45)(H,40,46)
InChIKeyPCXGNZUULKDOCE-UHFFFAOYSA-N
XLogP7.85
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.54
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl-[6-[(4-aminophenyl)methyl-[2-(4-iodoanilino)-2-oxoethyl]amino]hexyl]amino]-N-(4-iodophenyl)acetamide
CID 155453992
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
2-[[2-(4-nitroanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272672
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
N-[4-(hydroxymethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 64793021
N-(4-iodophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192861
2-[benzhydryl(3-hydroxypropyl)amino]-N-(4-nitrophenyl)acetamide
CID 56514550
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
CID 9168252
N-(4-iodophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 2199663

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide (CID 165375318) is 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide is O=C(CN(CCCCCCN(CC(=O)Nc1ccc(I)cc1)Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1.
What is the InChIKey of 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide?
The InChIKey is PCXGNZUULKDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38I2N6O6/c37-29-9-13-31(14-10-29)39-35(45)25-41(23-27-5-17-33(18-6-27)43(47)48)21-3-1-2-4-22-42(24-28-7-19-34(20-8-28)44(49)50)26-36(46)40-32-15-11-30(38)12-16-32/h5-20H,1-4,21-26H2,(H,39,45)(H,40,46).
What are the key properties of 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide?
2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide has a molecular weight of 904.54 g/mol, XLogP of 7.85, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(4-iodoanilino)-2-oxoethyl]-[(4-nitrophenyl)methyl]amino]hexyl-[(4-nitrophenyl)methyl]amino]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 165375318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).