2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline

C18H27N3 — CID 177061440

IUPAC2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
SMILES[H]/N=C(\C)c1ccc(C23CCCCC2N(C)CC3)cc1NC
InChIInChI=1S/C18H27N3/c1-13(19)15-8-7-14(12-16(15)20-2)18-9-5-4-6-17(18)21(3)11-10-18/h7-8,12,17,19-20H,4-6,9-11H2,1-3H3/b19-13+
InChIKeyCZEDRUAPUYGXHF-CPNJWEJPSA-N
MW285.44 g/mol
LogP3.63
Rot. Bonds3

About 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline

2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline (PubChem CID 177061440) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline.

Molecular Properties

Compound Name2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
PubChem CID177061440
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
SMILES[H]/N=C(\C)c1ccc(C23CCCCC2N(C)CC3)cc1NC
InChIInChI=1S/C18H27N3/c1-13(19)15-8-7-14(12-16(15)20-2)18-9-5-4-6-17(18)21(3)11-10-18/h7-8,12,17,19-20H,4-6,9-11H2,1-3H3/b19-13+
InChIKeyCZEDRUAPUYGXHF-CPNJWEJPSA-N
XLogP3.63
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline?
The IUPAC name of 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline (CID 177061440) is 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline.
What is the SMILES notation for 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline?
The canonical SMILES for 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline is [H]/N=C(\C)c1ccc(C23CCCCC2N(C)CC3)cc1NC.
What is the InChIKey of 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline?
The InChIKey is CZEDRUAPUYGXHF-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H27N3/c1-13(19)15-8-7-14(12-16(15)20-2)18-9-5-4-6-17(18)21(3)11-10-18/h7-8,12,17,19-20H,4-6,9-11H2,1-3H3/b19-13+.
What are the key properties of 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline?
2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline has a molecular weight of 285.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline is sourced from PubChem (CID 177061440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).