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

C11H20Cl2N5O4P — CID 58463686

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

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

2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine (PubChem CID 58463686) has the molecular formula C11H20Cl2N5O4P and a molecular weight of 388.19 g/mol. Its IUPAC name is 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine.

Molecular Properties

Compound Name2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine
PubChem CID58463686
Molecular FormulaC11H20Cl2N5O4P
Molecular Weight388.19 g/mol
Exact Mass387.06
IUPAC Name2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine
SMILESCN(CCCl)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(C)CCCl
InChIInChI=1S/C11H20Cl2N5O4P/c1-15(6-4-12)23(21,16(2)7-5-13)22-9-10-14-8-11(17(10)3)18(19)20/h8H,4-7,9H2,1-3H3
InChIKeyXVDYZQFKHBNKME-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(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine?
The IUPAC name of 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine (CID 58463686) is 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine.
What is the SMILES notation for 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine?
The canonical SMILES for 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine is CN(CCCl)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(C)CCCl.
What is the InChIKey of 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine?
The InChIKey is XVDYZQFKHBNKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2N5O4P/c1-15(6-4-12)23(21,16(2)7-5-13)22-9-10-14-8-11(17(10)3)18(19)20/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine?
2-chloro-N-[[2-chloroethyl(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine 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(methyl)amino]-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-methylethanamine is sourced from PubChem (CID 58463686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).