2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

C16H20Cl2N4O6 — CID 10003073

IUPAC2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1c(NC(=O)CCl)c(OC)c(C(=O)NC)c(NC(=O)CCl)c1OC
InChIInChI=1S/C16H20Cl2N4O6/c1-19-15(25)9-11(21-7(23)5-17)14(28-4)10(16(26)20-2)12(13(9)27-3)22-8(24)6-18/h5-6H2,1-4H3,(H,19,25)(H,20,26)(H,21,23)(H,22,24)
InChIKeyDJHKJEAYZGNVFK-UHFFFAOYSA-N
MW435.26 g/mol
LogP0.78
Rot. Bonds8

About 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide

2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (PubChem CID 10003073) has the molecular formula C16H20Cl2N4O6 and a molecular weight of 435.26 g/mol. Its IUPAC name is 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
PubChem CID10003073
Molecular FormulaC16H20Cl2N4O6
Molecular Weight435.26 g/mol
Exact Mass434.08
IUPAC Name2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
SMILESCNC(=O)c1c(NC(=O)CCl)c(OC)c(C(=O)NC)c(NC(=O)CCl)c1OC
InChIInChI=1S/C16H20Cl2N4O6/c1-19-15(25)9-11(21-7(23)5-17)14(28-4)10(16(26)20-2)12(13(9)27-3)22-8(24)6-18/h5-6H2,1-4H3,(H,19,25)(H,20,26)(H,21,23)(H,22,24)
InChIKeyDJHKJEAYZGNVFK-UHFFFAOYSA-N
XLogP0.78
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The IUPAC name of 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide (CID 10003073) is 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is CNC(=O)c1c(NC(=O)CCl)c(OC)c(C(=O)NC)c(NC(=O)CCl)c1OC.
What is the InChIKey of 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
The InChIKey is DJHKJEAYZGNVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O6/c1-19-15(25)9-11(21-7(23)5-17)14(28-4)10(16(26)20-2)12(13(9)27-3)22-8(24)6-18/h5-6H2,1-4H3,(H,19,25)(H,20,26)(H,21,23)(H,22,24).
What are the key properties of 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide?
2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide has a molecular weight of 435.26 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2-chloroacetyl)amino]-3,6-dimethoxy-1-N,4-N-dimethylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 10003073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).