N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide

C13H19N3O3 — CID 121428735

IUPACN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide
SMILESNCCNC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19N3O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h5-6,9-10H,1-4,7-8,14H2,(H,15,19)
InChIKeyUINUXUHFRWKMMA-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.45
Rot. Bonds4

About N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide

N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide (PubChem CID 121428735) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide
PubChem CID121428735
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide
SMILESNCCNC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H19N3O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h5-6,9-10H,1-4,7-8,14H2,(H,15,19)
InChIKeyUINUXUHFRWKMMA-UHFFFAOYSA-N
XLogP-0.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide (CID 121428735) is N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide is NCCNC(=O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide?
The InChIKey is UINUXUHFRWKMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-7-8-15-13(19)9-1-3-10(4-2-9)16-11(17)5-6-12(16)18/h5-6,9-10H,1-4,7-8,14H2,(H,15,19).
What are the key properties of N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide?
N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide has a molecular weight of 265.31 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 121428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).