N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide

C12H24N4O — CID 79152399

IUPACN-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(C)(CC)NC(=O)N1CCCCCC1
InChIInChI=1S/C12H24N4O/c1-3-12(2,10(13)14)15-11(17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyDICAYKQRLWUOQB-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.68
Rot. Bonds3

About N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide

N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide (PubChem CID 79152399) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide
PubChem CID79152399
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC NameN-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(C)(CC)NC(=O)N1CCCCCC1
InChIInChI=1S/C12H24N4O/c1-3-12(2,10(13)14)15-11(17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyDICAYKQRLWUOQB-UHFFFAOYSA-N
XLogP1.68
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide?
The IUPAC name of N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide (CID 79152399) is N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide is [H]/N=C(\N)C(C)(CC)NC(=O)N1CCCCCC1.
What is the InChIKey of N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide?
The InChIKey is DICAYKQRLWUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-3-12(2,10(13)14)15-11(17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H3,13,14)(H,15,17).
What are the key properties of N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide?
N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide has a molecular weight of 240.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-imino-2-methylbutan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 79152399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).