(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide

C20H23FN4O3 — CID 58532117

IUPAC(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide
SMILESCOCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C20H23FN4O3/c1-13(20(22)26)23-12-19-24-17-8-7-16(11-18(17)25(19)9-10-27-2)28-15-5-3-14(21)4-6-15/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,22,26)/t13-/m0/s1
InChIKeyDNPPFHVQLHKNBH-ZDUSSCGKSA-N
MW386.43 g/mol
LogP2.58
Rot. Bonds9

About (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide

(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide (PubChem CID 58532117) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide
PubChem CID58532117
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide
SMILESCOCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccc(F)cc3)cc21
InChIInChI=1S/C20H23FN4O3/c1-13(20(22)26)23-12-19-24-17-8-7-16(11-18(17)25(19)9-10-27-2)28-15-5-3-14(21)4-6-15/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,22,26)/t13-/m0/s1
InChIKeyDNPPFHVQLHKNBH-ZDUSSCGKSA-N
XLogP2.58
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[6-(4-fluorophenoxy)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]methylamino]propanamide
CID 46701174
(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
CID 67427219
(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
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
2-amino-N-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methyl]acetamide
CID 67427274
(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
CID 58532104
(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
CID 126490288
2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide
CID 58532089
methyl (2S)-2-[(1-ethylbenzimidazol-2-yl)methylamino]propanoate
CID 61151100
methyl (2S)-2-[(1-methylbenzimidazol-2-yl)methylamino]propanoate
CID 55242093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide (CID 58532117) is (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide is COCCn1c(CN[C@@H](C)C(N)=O)nc2ccc(Oc3ccc(F)cc3)cc21.
What is the InChIKey of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide?
The InChIKey is DNPPFHVQLHKNBH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-13(20(22)26)23-12-19-24-17-8-7-16(11-18(17)25(19)9-10-27-2)28-15-5-3-14(21)4-6-15/h3-8,11,13,23H,9-10,12H2,1-2H3,(H2,22,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide?
(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide has a molecular weight of 386.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide is sourced from PubChem (CID 58532117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).