3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide

C13H22Cl3N3O3 — CID 140929800

IUPAC3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide
SMILESO=C(CCCl)NCCN(CCNC(=O)CCCl)C(=O)CCCl
InChIInChI=1S/C13H22Cl3N3O3/c14-4-1-11(20)17-7-9-19(13(22)3-6-16)10-8-18-12(21)2-5-15/h1-10H2,(H,17,20)(H,18,21)
InChIKeySGKYHOWEYHWNRA-UHFFFAOYSA-N
MW374.70 g/mol
LogP0.93
Rot. Bonds12

About 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide

3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide (PubChem CID 140929800) has the molecular formula C13H22Cl3N3O3 and a molecular weight of 374.70 g/mol. Its IUPAC name is 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide
PubChem CID140929800
Molecular FormulaC13H22Cl3N3O3
Molecular Weight374.70 g/mol
Exact Mass373.07
IUPAC Name3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide
SMILESO=C(CCCl)NCCN(CCNC(=O)CCCl)C(=O)CCCl
InChIInChI=1S/C13H22Cl3N3O3/c14-4-1-11(20)17-7-9-19(13(22)3-6-16)10-8-18-12(21)2-5-15/h1-10H2,(H,17,20)(H,18,21)
InChIKeySGKYHOWEYHWNRA-UHFFFAOYSA-N
XLogP0.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 12663090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide (CID 140929800) is 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide is O=C(CCCl)NCCN(CCNC(=O)CCCl)C(=O)CCCl.
What is the InChIKey of 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide?
The InChIKey is SGKYHOWEYHWNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl3N3O3/c14-4-1-11(20)17-7-9-19(13(22)3-6-16)10-8-18-12(21)2-5-15/h1-10H2,(H,17,20)(H,18,21).
What are the key properties of 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide?
3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide has a molecular weight of 374.70 g/mol, XLogP of 0.93, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[3-chloropropanoyl-[2-(3-chloropropanoylamino)ethyl]amino]ethyl]propanamide is sourced from PubChem (CID 140929800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).