1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide

C14H23N3O3 — CID 115442318

IUPAC1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NC2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C14H23N3O3/c1-9-3-5-14(8-15,6-4-9)13(20)16-10-7-11(18)17(2)12(10)19/h9-10H,3-8,15H2,1-2H3,(H,16,20)
InChIKeyPKAWFVDBAQZKPN-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.02
Rot. Bonds3

About 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide

1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide (PubChem CID 115442318) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide
PubChem CID115442318
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)NC2CC(=O)N(C)C2=O)CC1
InChIInChI=1S/C14H23N3O3/c1-9-3-5-14(8-15,6-4-9)13(20)16-10-7-11(18)17(2)12(10)19/h9-10H,3-8,15H2,1-2H3,(H,16,20)
InChIKeyPKAWFVDBAQZKPN-UHFFFAOYSA-N
XLogP0.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.02
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 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide (CID 115442318) is 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide is CC1CCC(CN)(C(=O)NC2CC(=O)N(C)C2=O)CC1.
What is the InChIKey of 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide?
The InChIKey is PKAWFVDBAQZKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9-3-5-14(8-15,6-4-9)13(20)16-10-7-11(18)17(2)12(10)19/h9-10H,3-8,15H2,1-2H3,(H,16,20).
What are the key properties of 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide?
1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-methyl-N-(1-methyl-2,5-dioxopyrrolidin-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115442318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).