N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide

C21H25N3O2 — CID 7366416

IUPACN-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
SMILESCc1cccc(OCCCCn2c([C@@H](C)NC=O)nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyGCLCHIPUPAWVQI-QGZVFWFLSA-N
MW351.45 g/mol
LogP4.01
Rot. Bonds9

About N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide

N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide (PubChem CID 7366416) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
PubChem CID7366416
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide
SMILESCc1cccc(OCCCCn2c([C@@H](C)NC=O)nc3ccccc32)c1
InChIInChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1
InChIKeyGCLCHIPUPAWVQI-QGZVFWFLSA-N
XLogP4.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The IUPAC name of N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide (CID 7366416) is N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide.
What is the SMILES notation for N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The canonical SMILES for N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide is Cc1cccc(OCCCCn2c([C@@H](C)NC=O)nc3ccccc32)c1.
What is the InChIKey of N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
The InChIKey is GCLCHIPUPAWVQI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-8-7-9-18(14-16)26-13-6-5-12-24-20-11-4-3-10-19(20)23-21(24)17(2)22-15-25/h3-4,7-11,14-15,17H,5-6,12-13H2,1-2H3,(H,22,25)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide?
N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide has a molecular weight of 351.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]formamide is sourced from PubChem (CID 7366416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).