N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide

C12H13Cl4N3O2 — CID 66546303

IUPACN',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide
SMILESO=C(CC(=O)N(CCCl)CCCl)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H13Cl4N3O2/c13-3-5-19(6-4-14)11(21)7-10(20)17-8-1-2-9(15)18-12(8)16/h1-2H,3-7H2,(H,17,20)
InChIKeyGVFUXLFGXHNVEN-UHFFFAOYSA-N
MW373.07 g/mol
LogP3.02
Rot. Bonds7

About N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide

N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide (PubChem CID 66546303) has the molecular formula C12H13Cl4N3O2 and a molecular weight of 373.07 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide
PubChem CID66546303
Molecular FormulaC12H13Cl4N3O2
Molecular Weight373.07 g/mol
Exact Mass370.98
IUPAC NameN',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide
SMILESO=C(CC(=O)N(CCCl)CCCl)Nc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H13Cl4N3O2/c13-3-5-19(6-4-14)11(21)7-10(20)17-8-1-2-9(15)18-12(8)16/h1-2H,3-7H2,(H,17,20)
InChIKeyGVFUXLFGXHNVEN-UHFFFAOYSA-N
XLogP3.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.07
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichloro-3-pyridinyl)-N'-(2-hydroxyethyl)-N'-methylpropanediamide
CID 66548806
N'-(2,6-dichloro-3-pyridinyl)propanediamide
CID 66548800
N-(2,6-dichloro-3-pyridinyl)-N'-(2-methoxyethyl)-N'-propan-2-ylpropanediamide
CID 66546122
N-(2,6-dichloro-3-pyridinyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 142710223
2-[2-[(2,6-dichloro-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 2782101
N'-(2,6-dichloro-3-pyridinyl)-N-(6-hydroxyhexyl)propanediamide
CID 66546115
(2R)-N-(2,6-dichloro-3-pyridinyl)-2-(propan-2-ylamino)propanamide
CID 118608341
2-amino-N-(2-amino-6-chloro-3-pyridinyl)acetamide
CID 163544169
2,6-dichloro-N-methylpyridin-3-amine
CID 15164128
N-(2,6-dichloro-3-pyridinyl)-2-fluorobenzamide
CID 15121533
4-cyano-N-(2,6-dichloro-3-pyridinyl)benzamide
CID 89406457
N-(2,6-dichloro-3-pyridinyl)-3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 66546864

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide?
The IUPAC name of N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide (CID 66546303) is N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide.
What is the SMILES notation for N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide?
The canonical SMILES for N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide is O=C(CC(=O)N(CCCl)CCCl)Nc1ccc(Cl)nc1Cl.
What is the InChIKey of N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide?
The InChIKey is GVFUXLFGXHNVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl4N3O2/c13-3-5-19(6-4-14)11(21)7-10(20)17-8-1-2-9(15)18-12(8)16/h1-2H,3-7H2,(H,17,20).
What are the key properties of N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide?
N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide has a molecular weight of 373.07 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-N-(2,6-dichloro-3-pyridinyl)propanediamide is sourced from PubChem (CID 66546303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).