N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide

C12H22N4O — CID 79151866

IUPACN-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(NC(=O)N1CCCCCC1)C1CC1
InChIInChI=1S/C12H22N4O/c13-11(14)10(9-5-6-9)15-12(17)16-7-3-1-2-4-8-16/h9-10H,1-8H2,(H3,13,14)(H,15,17)
InChIKeyULXHAZFLSMYIDK-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.29
Rot. Bonds3

About N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide

N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide (PubChem CID 79151866) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide
PubChem CID79151866
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(NC(=O)N1CCCCCC1)C1CC1
InChIInChI=1S/C12H22N4O/c13-11(14)10(9-5-6-9)15-12(17)16-7-3-1-2-4-8-16/h9-10H,1-8H2,(H3,13,14)(H,15,17)
InChIKeyULXHAZFLSMYIDK-UHFFFAOYSA-N
XLogP1.29
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.29
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-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide (CID 79151866) is N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide is [H]/N=C(\N)C(NC(=O)N1CCCCCC1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide?
The InChIKey is ULXHAZFLSMYIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c13-11(14)10(9-5-6-9)15-12(17)16-7-3-1-2-4-8-16/h9-10H,1-8H2,(H3,13,14)(H,15,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide?
N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide has a molecular weight of 238.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-iminoethyl)azepane-1-carboxamide is sourced from PubChem (CID 79151866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).