ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

C24H23N5O3 — CID 88883631

IUPACethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1
InChIInChI=1S/C24H23N5O3/c1-3-32-24(31)29-23-27-21-12-17(15-7-8-16(13-25-2)18(10-15)14-30)11-19(22(21)28-23)20-6-4-5-9-26-20/h4-12,14,25H,3,13H2,1-2H3,(H2,27,28,29,31)
InChIKeyAXAFPXXIEGEYDD-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.39
Rot. Bonds7

About ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 88883631) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID88883631
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Nameethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1
InChIInChI=1S/C24H23N5O3/c1-3-32-24(31)29-23-27-21-12-17(15-7-8-16(13-25-2)18(10-15)14-30)11-19(22(21)28-23)20-6-4-5-9-26-20/h4-12,14,25H,3,13H2,1-2H3,(H2,27,28,29,31)
InChIKeyAXAFPXXIEGEYDD-UHFFFAOYSA-N
XLogP4.39
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate 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 ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 88883631) is ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(CNC)c(C=O)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AXAFPXXIEGEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-3-32-24(31)29-23-27-21-12-17(15-7-8-16(13-25-2)18(10-15)14-30)11-19(22(21)28-23)20-6-4-5-9-26-20/h4-12,14,25H,3,13H2,1-2H3,(H2,27,28,29,31).
What are the key properties of ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 429.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[3-formyl-4-(methylaminomethyl)phenyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 88883631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).