2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine

C11H20Cl2N5O4P — CID 59350903

IUPAC2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine
SMILESCN(C)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl
InChIInChI=1S/C11H20Cl2N5O4P/c1-15(2)23(21,17(6-4-12)7-5-13)22-9-10-14-8-11(16(10)3)18(19)20/h8H,4-7,9H2,1-3H3
InChIKeyCDCYUIFPHZDVHZ-UHFFFAOYSA-N
MW388.19 g/mol
LogP2.29
Rot. Bonds10

About 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine

2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine (PubChem CID 59350903) has the molecular formula C11H20Cl2N5O4P and a molecular weight of 388.19 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine
PubChem CID59350903
Molecular FormulaC11H20Cl2N5O4P
Molecular Weight388.19 g/mol
Exact Mass387.06
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine
SMILESCN(C)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl
InChIInChI=1S/C11H20Cl2N5O4P/c1-15(2)23(21,17(6-4-12)7-5-13)22-9-10-14-8-11(16(10)3)18(19)20/h8H,4-7,9H2,1-3H3
InChIKeyCDCYUIFPHZDVHZ-UHFFFAOYSA-N
XLogP2.29
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.19
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine (CID 59350903) is 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine is CN(C)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine?
The InChIKey is CDCYUIFPHZDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2N5O4P/c1-15(2)23(21,17(6-4-12)7-5-13)22-9-10-14-8-11(16(10)3)18(19)20/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine?
2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine has a molecular weight of 388.19 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[dimethylamino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]ethanamine is sourced from PubChem (CID 59350903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).