(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide

C20H22ClN3O2 — CID 51729342

IUPAC(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide
SMILESC[C@@H](C(=O)NCCCCOc1ccc(Cl)cc1)n1cnc2ccccc21
InChIInChI=1S/C20H22ClN3O2/c1-15(24-14-23-18-6-2-3-7-19(18)24)20(25)22-12-4-5-13-26-17-10-8-16(21)9-11-17/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyOCDCZHQQMVFGEK-HNNXBMFYSA-N
MW371.87 g/mol
LogP4.23
Rot. Bonds8

About (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide

(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide (PubChem CID 51729342) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide
PubChem CID51729342
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide
SMILESC[C@@H](C(=O)NCCCCOc1ccc(Cl)cc1)n1cnc2ccccc21
InChIInChI=1S/C20H22ClN3O2/c1-15(24-14-23-18-6-2-3-7-19(18)24)20(25)22-12-4-5-13-26-17-10-8-16(21)9-11-17/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyOCDCZHQQMVFGEK-HNNXBMFYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-(benzimidazol-1-yl)propanoylamino]hexanoate
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N-[2-[2-(benzimidazol-1-yl)propanoylamino]ethyl]benzamide
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(2S)-2-(benzimidazol-1-yl)-N-prop-2-enylpropanamide
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2-(benzimidazol-1-yl)-N-(2-pyridin-4-ylethyl)propanamide
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N-[5-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987932
2-(benzimidazol-1-yl)-N-(2-hydroxypentyl)propanamide
CID 115700986
benzyl 2-[2-(benzimidazol-1-yl)propanoylamino]acetate
CID 43063893
N-[2-(4-chlorophenoxy)ethyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 134006814
(2R)-2-(benzimidazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
CID 95148434
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(benzimidazol-1-yl)propanamide
CID 56750658
2-(benzimidazol-1-yl)-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 46604604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide?
The IUPAC name of (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide (CID 51729342) is (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide.
What is the SMILES notation for (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide?
The canonical SMILES for (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide is C[C@@H](C(=O)NCCCCOc1ccc(Cl)cc1)n1cnc2ccccc21.
What is the InChIKey of (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide?
The InChIKey is OCDCZHQQMVFGEK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-15(24-14-23-18-6-2-3-7-19(18)24)20(25)22-12-4-5-13-26-17-10-8-16(21)9-11-17/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide?
(2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide has a molecular weight of 371.87 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzimidazol-1-yl)-N-[4-(4-chlorophenoxy)butyl]propanamide is sourced from PubChem (CID 51729342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).