4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide

C21H27N3O — CID 166079419

IUPAC4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
SMILESCCNC(=O)C1=NC(C(c2cccc(N)c2)C2CCC2)=C(C)C2CC12
InChIInChI=1S/C21H27N3O/c1-3-23-21(25)20-17-11-16(17)12(2)19(24-20)18(13-6-4-7-13)14-8-5-9-15(22)10-14/h5,8-10,13,16-18H,3-4,6-7,11,22H2,1-2H3,(H,23,25)
InChIKeyTZRUAOUXEVCAIU-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.65
Rot. Bonds5

About 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide

4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide (PubChem CID 166079419) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide.

Molecular Properties

Compound Name4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
PubChem CID166079419
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide
SMILESCCNC(=O)C1=NC(C(c2cccc(N)c2)C2CCC2)=C(C)C2CC12
InChIInChI=1S/C21H27N3O/c1-3-23-21(25)20-17-11-16(17)12(2)19(24-20)18(13-6-4-7-13)14-8-5-9-15(22)10-14/h5,8-10,13,16-18H,3-4,6-7,11,22H2,1-2H3,(H,23,25)
InChIKeyTZRUAOUXEVCAIU-UHFFFAOYSA-N
XLogP3.65
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The IUPAC name of 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide (CID 166079419) is 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide.
What is the SMILES notation for 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The canonical SMILES for 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide is CCNC(=O)C1=NC(C(c2cccc(N)c2)C2CCC2)=C(C)C2CC12.
What is the InChIKey of 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
The InChIKey is TZRUAOUXEVCAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-3-23-21(25)20-17-11-16(17)12(2)19(24-20)18(13-6-4-7-13)14-8-5-9-15(22)10-14/h5,8-10,13,16-18H,3-4,6-7,11,22H2,1-2H3,(H,23,25).
What are the key properties of 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide?
4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)-cyclobutylmethyl]-N-ethyl-5-methyl-3-azabicyclo[4.1.0]hepta-2,4-diene-2-carboxamide is sourced from PubChem (CID 166079419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).