N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide

C22H21Cl2N3O4 — CID 5357531

IUPACN-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
SMILESO=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C22H21Cl2N3O4/c23-7-9-27(10-8-24)17-3-1-15(2-4-17)14-25-26-21(29)11-16-12-22(30)31-20-13-18(28)5-6-19(16)20/h1-6,12-14,28H,7-11H2,(H,26,29)
InChIKeyRALUPMDCOQIOIS-UHFFFAOYSA-N
MW462.33 g/mol
LogP3.48
Rot. Bonds9

About N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide

N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide (PubChem CID 5357531) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
PubChem CID5357531
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC NameN-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
SMILESO=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C22H21Cl2N3O4/c23-7-9-27(10-8-24)17-3-1-15(2-4-17)14-25-26-21(29)11-16-12-22(30)31-20-13-18(28)5-6-19(16)20/h1-6,12-14,28H,7-11H2,(H,26,29)
InChIKeyRALUPMDCOQIOIS-UHFFFAOYSA-N
XLogP3.48
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide?
The IUPAC name of N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide (CID 5357531) is N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide.
What is the SMILES notation for N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide?
The canonical SMILES for N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide is O=C(Cc1cc(=O)oc2cc(O)ccc12)NN=Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide?
The InChIKey is RALUPMDCOQIOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c23-7-9-27(10-8-24)17-3-1-15(2-4-17)14-25-26-21(29)11-16-12-22(30)31-20-13-18(28)5-6-19(16)20/h1-6,12-14,28H,7-11H2,(H,26,29).
What are the key properties of N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide?
N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide has a molecular weight of 462.33 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide is sourced from PubChem (CID 5357531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).