N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

C14H25Cl3N5O4P — CID 58463666

IUPACN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl
InChIInChI=1S/C14H25Cl3N5O4P/c1-3-7-20(8-4-15)27(25,21(9-5-16)10-6-17)26-12-13-18-11-14(19(13)2)22(23)24/h11H,3-10,12H2,1-2H3
InChIKeyKQTGYIDOHRWXJU-UHFFFAOYSA-N
MW464.72 g/mol
LogP3.68
Rot. Bonds14

About N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine

N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (PubChem CID 58463666) has the molecular formula C14H25Cl3N5O4P and a molecular weight of 464.72 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
PubChem CID58463666
Molecular FormulaC14H25Cl3N5O4P
Molecular Weight464.72 g/mol
Exact Mass463.07
IUPAC NameN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
SMILESCCCN(CCCl)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl
InChIInChI=1S/C14H25Cl3N5O4P/c1-3-7-20(8-4-15)27(25,21(9-5-16)10-6-17)26-12-13-18-11-14(19(13)2)22(23)24/h11H,3-10,12H2,1-2H3
InChIKeyKQTGYIDOHRWXJU-UHFFFAOYSA-N
XLogP3.68
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.72
LogP ≤ 53.68
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 N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine (CID 58463666) is N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is CCCN(CCCl)P(=O)(OCc1ncc([N+](=O)[O-])n1C)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
The InChIKey is KQTGYIDOHRWXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25Cl3N5O4P/c1-3-7-20(8-4-15)27(25,21(9-5-16)10-6-17)26-12-13-18-11-14(19(13)2)22(23)24/h11H,3-10,12H2,1-2H3.
What are the key properties of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine?
N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine has a molecular weight of 464.72 g/mol, XLogP of 3.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine is sourced from PubChem (CID 58463666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).