N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide

C12H24N4O — CID 79151782

IUPACN-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(NC(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C12H24N4O/c1-9(2)10(11(13)14)15-12(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyVVYUCGWHERVBDC-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.53
Rot. Bonds3

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

N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide (PubChem CID 79151782) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide
PubChem CID79151782
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC NameN-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(NC(=O)N1CCCCCC1)C(C)C
InChIInChI=1S/C12H24N4O/c1-9(2)10(11(13)14)15-12(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyVVYUCGWHERVBDC-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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

1-(3-Amino-3-iminopropyl)-3-cyclohexyl-1-(2-methylpropyl)urea
CID 64404121
1-(2-Amino-2-iminoethyl)-3-cyclohexyl-1-ethylurea
CID 64406820
1-(1-Amino-1-iminopentan-2-yl)-3-tert-butylurea
CID 64407879
1-(1-Amino-1-iminopropan-2-yl)-3-cyclohexyl-1-methylurea
CID 64408103
1-(3-Amino-3-imino-2-methylpropyl)-3-cyclohexyl-1-ethylurea
CID 64408485
1-(2-Amino-2-iminoethyl)-3-cyclohexyl-1-propylurea
CID 64408486
1-(1-Amino-1-imino-3-methylbutan-2-yl)-3-propan-2-ylurea
CID 64425041
1-(1-Amino-1-imino-3-methylbutan-2-yl)-3-butylurea
CID 64425043
1-(2-Amino-1-cyclopropyl-2-iminoethyl)-3-tert-butylurea
CID 64425251
1-(1-Amino-1-imino-3-methylbutan-2-yl)-3-cyclohexylurea
CID 64425431
1-(1-Amino-1-imino-3-methylbutan-2-yl)-3-tert-butylurea
CID 64425437
1-(2-Amino-1-cyclopropyl-2-iminoethyl)-3-ethylurea
CID 64425442

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide?
The IUPAC name of N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide (CID 79151782) is N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide is [H]/N=C(\N)C(NC(=O)N1CCCCCC1)C(C)C.
What is the InChIKey of N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide?
The InChIKey is VVYUCGWHERVBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-9(2)10(11(13)14)15-12(17)16-7-5-3-4-6-8-16/h9-10H,3-8H2,1-2H3,(H3,13,14)(H,15,17).
What are the key properties of N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide?
N-(1-amino-1-imino-3-methylbutan-2-yl)azepane-1-carboxamide has a molecular weight of 240.35 g/mol, XLogP of 1.53, 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-3-methylbutan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 79151782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).