2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide

C14H18Cl2N4O6 — CID 87559682

IUPAC2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
SMILESCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIInChI=1S/C14H18Cl2N4O6/c1-17(6-7-21)14(22)11-8-10(19(23)24)9-12(20(25)26)13(11)18(4-2-15)5-3-16/h8-9,21H,2-7H2,1H3
InChIKeyKNDKCNCHXSYSAW-UHFFFAOYSA-N
MW409.23 g/mol
LogP1.85
Rot. Bonds10

About 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide

2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide (PubChem CID 87559682) has the molecular formula C14H18Cl2N4O6 and a molecular weight of 409.23 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
PubChem CID87559682
Molecular FormulaC14H18Cl2N4O6
Molecular Weight409.23 g/mol
Exact Mass408.06
IUPAC Name2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
SMILESCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIInChI=1S/C14H18Cl2N4O6/c1-17(6-7-21)14(22)11-8-10(19(23)24)9-12(20(25)26)13(11)18(4-2-15)5-3-16/h8-9,21H,2-7H2,1H3
InChIKeyKNDKCNCHXSYSAW-UHFFFAOYSA-N
XLogP1.85
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 87578459
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
CID 86641737
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[bis(2-hydroxyethyl)amino]-3-chloro-5-nitrobenzoic acid
CID 107190208
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-amino-3-chloro-N-(5-hydroxypentyl)-N-methyl-5-nitrobenzamide
CID 107201050
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
3-[(2,3-dichloro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 107186282
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide (CID 87559682) is 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide is CN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide?
The InChIKey is KNDKCNCHXSYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4O6/c1-17(6-7-21)14(22)11-8-10(19(23)24)9-12(20(25)26)13(11)18(4-2-15)5-3-16/h8-9,21H,2-7H2,1H3.
What are the key properties of 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide?
2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide has a molecular weight of 409.23 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 87559682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).