1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide

C11H21N5O — CID 66189078

IUPAC1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide
SMILESCC1CCCC(NCCN=[N+]=[N-])(C(N)=O)CC1
InChIInChI=1S/C11H21N5O/c1-9-3-2-5-11(6-4-9,10(12)17)14-7-8-15-16-13/h9,14H,2-8H2,1H3,(H2,12,17)
InChIKeyAGBRGWWDQUVGNJ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.71
Rot. Bonds5

About 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide

1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide (PubChem CID 66189078) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide
PubChem CID66189078
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide
SMILESCC1CCCC(NCCN=[N+]=[N-])(C(N)=O)CC1
InChIInChI=1S/C11H21N5O/c1-9-3-2-5-11(6-4-9,10(12)17)14-7-8-15-16-13/h9,14H,2-8H2,1H3,(H2,12,17)
InChIKeyAGBRGWWDQUVGNJ-UHFFFAOYSA-N
XLogP1.71
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide?
The IUPAC name of 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide (CID 66189078) is 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide.
What is the SMILES notation for 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide?
The canonical SMILES for 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide is CC1CCCC(NCCN=[N+]=[N-])(C(N)=O)CC1.
What is the InChIKey of 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide?
The InChIKey is AGBRGWWDQUVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-9-3-2-5-11(6-4-9,10(12)17)14-7-8-15-16-13/h9,14H,2-8H2,1H3,(H2,12,17).
What are the key properties of 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide?
1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide is sourced from PubChem (CID 66189078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).