[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate

C26H32Cl2N4O4 — CID 129029234

IUPAC[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate
SMILES[H]/N=C(/OC(c1ccccc1)c1ccc(NC(=O)C(CCCCNC(C)=O)NC(C)=O)cc1)C(C)(Cl)Cl
InChIInChI=1S/C26H32Cl2N4O4/c1-17(33)30-16-8-7-11-22(31-18(2)34)24(35)32-21-14-12-20(13-15-21)23(19-9-5-4-6-10-19)36-25(29)26(3,27)28/h4-6,9-10,12-15,22-23,29H,7-8,11,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-25+
InChIKeyZAUFFXWUHRCQRA-XLVZBRSZSA-N
MW535.47 g/mol
LogP4.71
Rot. Bonds12

About [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate

[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate (PubChem CID 129029234) has the molecular formula C26H32Cl2N4O4 and a molecular weight of 535.47 g/mol. Its IUPAC name is [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate.

Molecular Properties

Compound Name[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate
PubChem CID129029234
Molecular FormulaC26H32Cl2N4O4
Molecular Weight535.47 g/mol
Exact Mass534.18
IUPAC Name[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate
SMILES[H]/N=C(/OC(c1ccccc1)c1ccc(NC(=O)C(CCCCNC(C)=O)NC(C)=O)cc1)C(C)(Cl)Cl
InChIInChI=1S/C26H32Cl2N4O4/c1-17(33)30-16-8-7-11-22(31-18(2)34)24(35)32-21-14-12-20(13-15-21)23(19-9-5-4-6-10-19)36-25(29)26(3,27)28/h4-6,9-10,12-15,22-23,29H,7-8,11,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-25+
InChIKeyZAUFFXWUHRCQRA-XLVZBRSZSA-N
XLogP4.71
TPSA120.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate?
The IUPAC name of [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate (CID 129029234) is [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate.
What is the SMILES notation for [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate?
The canonical SMILES for [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate is [H]/N=C(/OC(c1ccccc1)c1ccc(NC(=O)C(CCCCNC(C)=O)NC(C)=O)cc1)C(C)(Cl)Cl.
What is the InChIKey of [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate?
The InChIKey is ZAUFFXWUHRCQRA-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H32Cl2N4O4/c1-17(33)30-16-8-7-11-22(31-18(2)34)24(35)32-21-14-12-20(13-15-21)23(19-9-5-4-6-10-19)36-25(29)26(3,27)28/h4-6,9-10,12-15,22-23,29H,7-8,11,16H2,1-3H3,(H,30,33)(H,31,34)(H,32,35)/b29-25+.
What are the key properties of [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate?
[[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate has a molecular weight of 535.47 g/mol, XLogP of 4.71, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,6-diacetamidohexanoylamino)phenyl]-phenylmethyl] 2,2-dichloropropanimidate is sourced from PubChem (CID 129029234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).