(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide

C22H26F2N4O2 — CID 58532104

IUPAC(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
SMILESCCOCCn1c(CN[C@@H](C)C(N)=O)nc2cc(C)c(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C22H26F2N4O2/c1-4-30-8-7-28-20-11-16(15-5-6-17(23)18(24)10-15)13(2)9-19(20)27-21(28)12-26-14(3)22(25)29/h5-6,9-11,14,26H,4,7-8,12H2,1-3H3,(H2,25,29)/t14-/m0/s1
InChIKeyNJGOFSDZJNRDHP-AWEZNQCLSA-N
MW416.47 g/mol
LogP3.29
Rot. Bonds9

About (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide

(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide (PubChem CID 58532104) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
PubChem CID58532104
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
SMILESCCOCCn1c(CN[C@@H](C)C(N)=O)nc2cc(C)c(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C22H26F2N4O2/c1-4-30-8-7-28-20-11-16(15-5-6-17(23)18(24)10-15)13(2)9-19(20)27-21(28)12-26-14(3)22(25)29/h5-6,9-11,14,26H,4,7-8,12H2,1-3H3,(H2,25,29)/t14-/m0/s1
InChIKeyNJGOFSDZJNRDHP-AWEZNQCLSA-N
XLogP3.29
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide (CID 58532104) is (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide is CCOCCn1c(CN[C@@H](C)C(N)=O)nc2cc(C)c(-c3ccc(F)c(F)c3)cc21.
What is the InChIKey of (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide?
The InChIKey is NJGOFSDZJNRDHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-4-30-8-7-28-20-11-16(15-5-6-17(23)18(24)10-15)13(2)9-19(20)27-21(28)12-26-14(3)22(25)29/h5-6,9-11,14,26H,4,7-8,12H2,1-3H3,(H2,25,29)/t14-/m0/s1.
What are the key properties of (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide?
(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide has a molecular weight of 416.47 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide is sourced from PubChem (CID 58532104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).