N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C14H20BrN3O5 — CID 59274196

IUPACN-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCBr
InChIInChI=1S/C14H20BrN3O5/c15-5-6-16-12(20)4-9-23-10-7-17-11(19)3-8-18-13(21)1-2-14(18)22/h1-2H,3-10H2,(H,16,20)(H,17,19)
InChIKeyFHHKXRDDXCFYIR-UHFFFAOYSA-N
MW390.23 g/mol
LogP-0.66
Rot. Bonds11

About N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 59274196) has the molecular formula C14H20BrN3O5 and a molecular weight of 390.23 g/mol. Its IUPAC name is N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID59274196
Molecular FormulaC14H20BrN3O5
Molecular Weight390.23 g/mol
Exact Mass389.06
IUPAC NameN-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESO=C(CCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCBr
InChIInChI=1S/C14H20BrN3O5/c15-5-6-16-12(20)4-9-23-10-7-17-11(19)3-8-18-13(21)1-2-14(18)22/h1-2H,3-10H2,(H,16,20)(H,17,19)
InChIKeyFHHKXRDDXCFYIR-UHFFFAOYSA-N
XLogP-0.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 59274196) is N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is O=C(CCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCBr.
What is the InChIKey of N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is FHHKXRDDXCFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O5/c15-5-6-16-12(20)4-9-23-10-7-17-11(19)3-8-18-13(21)1-2-14(18)22/h1-2H,3-10H2,(H,16,20)(H,17,19).
What are the key properties of N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 390.23 g/mol, XLogP of -0.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromoethylamino)-3-oxopropoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 59274196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).