(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide

C21H26N4O3 — CID 67427219

IUPAC(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
SMILESCCOCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C21H26N4O3/c1-3-27-12-11-25-19-13-17(28-16-7-5-4-6-8-16)9-10-18(19)24-20(25)14-23-15(2)21(22)26/h4-10,13,15,23H,3,11-12,14H2,1-2H3,(H2,22,26)/t15-/m0/s1
InChIKeyBAMIQDPNRXDWTC-HNNXBMFYSA-N
MW382.46 g/mol
LogP2.83
Rot. Bonds10

About (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide

(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide (PubChem CID 67427219) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
PubChem CID67427219
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
SMILESCCOCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C21H26N4O3/c1-3-27-12-11-25-19-13-17(28-16-7-5-4-6-8-16)9-10-18(19)24-20(25)14-23-15(2)21(22)26/h4-10,13,15,23H,3,11-12,14H2,1-2H3,(H2,22,26)/t15-/m0/s1
InChIKeyBAMIQDPNRXDWTC-HNNXBMFYSA-N
XLogP2.83
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methyl]acetamide
CID 67427274
(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide
CID 58532117
(2S)-2-[[1-[[(2R)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
CID 58532163
(2S)-2-[[1-[[(2S)-oxolan-2-yl]methyl]-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
CID 58532215
(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide
CID 46701174
(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
CID 126490288
(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
CID 58532104
2-[[7-(3-chlorophenoxy)-1-(2-ethoxyethyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143687973
N-[[1-(2-ethoxyethyl)-6-(4-fluorophenoxy)benzimidazol-2-yl]methyl]propan-1-amine
CID 159571131
(2S)-2-amino-N-[[6-(2-chloro-4-fluorophenoxy)-1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]propanamide
CID 67426940
N-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007225
2-methyl-2-[(1-methyl-6-phenoxybenzimidazol-2-yl)methylamino]propanamide
CID 70871122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide (CID 67427219) is (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide is CCOCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
The InChIKey is BAMIQDPNRXDWTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-27-12-11-25-19-13-17(28-16-7-5-4-6-8-16)9-10-18(19)24-20(25)14-23-15(2)21(22)26/h4-10,13,15,23H,3,11-12,14H2,1-2H3,(H2,22,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide?
(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide has a molecular weight of 382.46 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide is sourced from PubChem (CID 67427219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).