N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide

C27H27N3O2 — CID 3483141

IUPACN-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O2/c1-2-3-17-32-24-15-13-22(14-16-24)27(31)29-28-18-23-20-30(19-21-9-5-4-6-10-21)26-12-8-7-11-25(23)26/h4-16,18,20H,2-3,17,19H2,1H3,(H,29,31)
InChIKeyZDIOJUDZEQMHJO-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.63
Rot. Bonds9

About N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide

N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide (PubChem CID 3483141) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
PubChem CID3483141
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H27N3O2/c1-2-3-17-32-24-15-13-22(14-16-24)27(31)29-28-18-23-20-30(19-21-9-5-4-6-10-21)26-12-8-7-11-25(23)26/h4-16,18,20H,2-3,17,19H2,1H3,(H,29,31)
InChIKeyZDIOJUDZEQMHJO-UHFFFAOYSA-N
XLogP5.63
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658957
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658950
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 19173356
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 17246263
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45108977
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 21379735

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide?
The IUPAC name of N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide (CID 3483141) is N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide.
What is the SMILES notation for N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide?
The canonical SMILES for N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NN=Cc2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide?
The InChIKey is ZDIOJUDZEQMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-2-3-17-32-24-15-13-22(14-16-24)27(31)29-28-18-23-20-30(19-21-9-5-4-6-10-21)26-12-8-7-11-25(23)26/h4-16,18,20H,2-3,17,19H2,1H3,(H,29,31).
What are the key properties of N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide?
N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide has a molecular weight of 425.53 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylindol-3-yl)methylideneamino]-4-butoxybenzamide is sourced from PubChem (CID 3483141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).