4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide

C14H20N4O3 — CID 89404221

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
SMILESC/N=C(\N)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H20N4O3/c1-16-14(15)17-13(21)10-4-2-9(3-5-10)8-18-11(19)6-7-12(18)20/h6-7,9-10H,2-5,8H2,1H3,(H3,15,16,17,21)
InChIKeyAAHKFVYWDITLIQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.22
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 89404221) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID89404221
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
SMILESC/N=C(\N)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H20N4O3/c1-16-14(15)17-13(21)10-4-2-9(3-5-10)8-18-11(19)6-7-12(18)20/h6-7,9-10H,2-5,8H2,1H3,(H3,15,16,17,21)
InChIKeyAAHKFVYWDITLIQ-UHFFFAOYSA-N
XLogP-0.22
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide (CID 89404221) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide is C/N=C(\N)NC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is AAHKFVYWDITLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-14(15)17-13(21)10-4-2-9(3-5-10)8-18-11(19)6-7-12(18)20/h6-7,9-10H,2-5,8H2,1H3,(H3,15,16,17,21).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 292.34 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 89404221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).