(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide

C21H24ClFN4O3 — CID 67426940

IUPAC(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide
SMILESCCOCCn1c(CNC(=O)[C@H](C)N)nc2ccc(Oc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C21H24ClFN4O3/c1-3-29-9-8-27-18-11-15(30-19-7-4-14(23)10-16(19)22)5-6-17(18)26-20(27)12-25-21(28)13(2)24/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28)/t13-/m0/s1
InChIKeyMICSKGSSMHMEGY-ZDUSSCGKSA-N
MW434.90 g/mol
LogP3.62
Rot. Bonds9

About (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide

(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide (PubChem CID 67426940) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide
PubChem CID67426940
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide
SMILESCCOCCn1c(CNC(=O)[C@H](C)N)nc2ccc(Oc3ccc(F)cc3Cl)cc21
InChIInChI=1S/C21H24ClFN4O3/c1-3-29-9-8-27-18-11-15(30-19-7-4-14(23)10-16(19)22)5-6-17(18)26-20(27)12-25-21(28)13(2)24/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28)/t13-/m0/s1
InChIKeyMICSKGSSMHMEGY-ZDUSSCGKSA-N
XLogP3.62
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide 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 (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide (CID 67426940) is (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide is CCOCCn1c(CNC(=O)[C@H](C)N)nc2ccc(Oc3ccc(F)cc3Cl)cc21.
What is the InChIKey of (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide?
The InChIKey is MICSKGSSMHMEGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClFN4O3/c1-3-29-9-8-27-18-11-15(30-19-7-4-14(23)10-16(19)22)5-6-17(18)26-20(27)12-25-21(28)13(2)24/h4-7,10-11,13H,3,8-9,12,24H2,1-2H3,(H,25,28)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide?
(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide has a molecular weight of 434.90 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide is sourced from PubChem (CID 67426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).