[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate

C21H25N3O2 — CID 88950524

IUPAC[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(N)ccc1n2CCC(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)9-10-24-20-7-5-16(14(3)23-26-15(4)25)11-18(20)19-12-17(22)6-8-21(19)24/h5-8,11-13H,9-10,22H2,1-4H3/b23-14+
InChIKeyXWZHGEVHCWVOKH-OEAKJJBVSA-N
MW351.45 g/mol
LogP4.71
Rot. Bonds5

About [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate

[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 88950524) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate
PubChem CID88950524
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(N)ccc1n2CCC(C)C
InChIInChI=1S/C21H25N3O2/c1-13(2)9-10-24-20-7-5-16(14(3)23-26-15(4)25)11-18(20)19-12-17(22)6-8-21(19)24/h5-8,11-13H,9-10,22H2,1-4H3/b23-14+
InChIKeyXWZHGEVHCWVOKH-OEAKJJBVSA-N
XLogP4.71
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate (CID 88950524) is [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)c1cc(N)ccc1n2CCC(C)C.
What is the InChIKey of [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate?
The InChIKey is XWZHGEVHCWVOKH-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-13(2)9-10-24-20-7-5-16(14(3)23-26-15(4)25)11-18(20)19-12-17(22)6-8-21(19)24/h5-8,11-13H,9-10,22H2,1-4H3/b23-14+.
What are the key properties of [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate?
[(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 351.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[6-amino-9-(3-methylbutyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 88950524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).