N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide

C14H23FN4O5 — CID 59356235

IUPACN-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCCOCCC(=O)NCCNC(=O)CCN1C(=O)CC(NF)C1=O
InChIInChI=1S/C14H23FN4O5/c1-2-24-8-4-12(21)17-6-5-16-11(20)3-7-19-13(22)9-10(18-15)14(19)23/h10,18H,2-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyKCQRKHGRUUCVPO-UHFFFAOYSA-N
MW346.36 g/mol
LogP-1.36
Rot. Bonds11

About N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide

N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 59356235) has the molecular formula C14H23FN4O5 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID59356235
Molecular FormulaC14H23FN4O5
Molecular Weight346.36 g/mol
Exact Mass346.17
IUPAC NameN-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESCCOCCC(=O)NCCNC(=O)CCN1C(=O)CC(NF)C1=O
InChIInChI=1S/C14H23FN4O5/c1-2-24-8-4-12(21)17-6-5-16-11(20)3-7-19-13(22)9-10(18-15)14(19)23/h10,18H,2-9H2,1H3,(H,16,20)(H,17,21)
InChIKeyKCQRKHGRUUCVPO-UHFFFAOYSA-N
XLogP-1.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide (CID 59356235) is N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide is CCOCCC(=O)NCCNC(=O)CCN1C(=O)CC(NF)C1=O.
What is the InChIKey of N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is KCQRKHGRUUCVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O5/c1-2-24-8-4-12(21)17-6-5-16-11(20)3-7-19-13(22)9-10(18-15)14(19)23/h10,18H,2-9H2,1H3,(H,16,20)(H,17,21).
What are the key properties of N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide?
N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 346.36 g/mol, XLogP of -1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethoxypropanoylamino)ethyl]-3-[3-(fluoroamino)-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 59356235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).