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

C15H20Cl2N4O6 — CID 87578459

IUPAC2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
SMILESCCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIInChI=1S/C15H20Cl2N4O6/c1-2-18(7-8-22)15(23)12-9-11(20(24)25)10-13(21(26)27)14(12)19(5-3-16)6-4-17/h9-10,22H,2-8H2,1H3
InChIKeyAARKEARLGYXKLM-UHFFFAOYSA-N
MW423.25 g/mol
LogP2.24
Rot. Bonds11

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

2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide (PubChem CID 87578459) has the molecular formula C15H20Cl2N4O6 and a molecular weight of 423.25 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
PubChem CID87578459
Molecular FormulaC15H20Cl2N4O6
Molecular Weight423.25 g/mol
Exact Mass422.08
IUPAC Name2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
SMILESCCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCCl)CCCl
InChIInChI=1S/C15H20Cl2N4O6/c1-2-18(7-8-22)15(23)12-9-11(20(24)25)10-13(21(26)27)14(12)19(5-3-16)6-4-17/h9-10,22H,2-8H2,1H3
InChIKeyAARKEARLGYXKLM-UHFFFAOYSA-N
XLogP2.24
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 52.24
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-(2-hydroxyethyl)-N-methyl-3,5-dinitrobenzamide
CID 87559682
tert-butyl 2-[2-chloroethyl(2-hydroxyethyl)amino]-3,5-dinitrobenzoate
CID 86641737
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 110878608
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide (CID 87578459) is 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide is CCN(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-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
The InChIKey is AARKEARLGYXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4O6/c1-2-18(7-8-22)15(23)12-9-11(20(24)25)10-13(21(26)27)14(12)19(5-3-16)6-4-17/h9-10,22H,2-8H2,1H3.
What are the key properties of 2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide?
2-[bis(2-chloroethyl)amino]-N-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide has a molecular weight of 423.25 g/mol, XLogP of 2.24, 11 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-ethyl-N-(2-hydroxyethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 87578459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).