N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide

C11H22N4O — CID 79151960

IUPACN-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(C)CNC(=O)N1CCCCCC1
InChIInChI=1S/C11H22N4O/c1-9(10(12)13)8-14-11(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H3,12,13)(H,14,16)
InChIKeyYETKVWKHZJSQLX-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.14
Rot. Bonds3

About N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide

N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide (PubChem CID 79151960) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide
PubChem CID79151960
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC NameN-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(C)CNC(=O)N1CCCCCC1
InChIInChI=1S/C11H22N4O/c1-9(10(12)13)8-14-11(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H3,12,13)(H,14,16)
InChIKeyYETKVWKHZJSQLX-UHFFFAOYSA-N
XLogP1.14
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.14
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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Related Compounds

4-(4-aminopiperidin-1-yl)-N-ethanimidoylazepane-1-carboxamide
CID 153377361
1-(3-Amino-3-iminopropyl)-3-butyl-1-ethylurea
CID 64403108
1-(3-Amino-3-iminopropyl)-3-cyclohexyl-1-(2-methylpropyl)urea
CID 64404121
1-(3-Amino-3-iminopropyl)-1-(2-methylpropyl)-3-propylurea
CID 64404305
1-(3-Amino-3-iminopropyl)-3-ethyl-1-(2-methylpropyl)urea
CID 64404308
1-(3-Amino-3-iminopropyl)-3-butyl-1-(2-methylpropyl)urea
CID 64404494
1-(3-Amino-3-imino-2-methylpropyl)-3-cyclohexyl-1-methylurea
CID 64405558
1-(3-Amino-3-imino-2-methylpropyl)-3-butyl-1-ethylurea
CID 64405770
1-(3-Amino-3-imino-2-methylpropyl)-3-butyl-1-methylurea
CID 64405979
1-(3-Amino-3-imino-2-methylpropyl)-1-ethyl-3-propylurea
CID 64408070
1-(3-Amino-3-imino-2-methylpropyl)-1-methyl-3-propylurea
CID 64408270
3-[Ethyl(ethylcarbamoyl)amino]-2-methylpropanimidamide
CID 64408274

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide?
The IUPAC name of N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide (CID 79151960) is N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide is [H]/N=C(\N)C(C)CNC(=O)N1CCCCCC1.
What is the InChIKey of N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide?
The InChIKey is YETKVWKHZJSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-9(10(12)13)8-14-11(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H3,12,13)(H,14,16).
What are the key properties of N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide?
N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide has a molecular weight of 226.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-imino-2-methylpropyl)azepane-1-carboxamide is sourced from PubChem (CID 79151960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).