(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide

C23H21Cl2N3O2 — CID 93301448

IUPAC(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C23H21Cl2N3O2/c1-2-20(23(29)26-14-16-6-5-11-30-16)28-21-8-4-3-7-19(21)27-22(28)13-15-9-10-17(24)18(25)12-15/h3-12,20H,2,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyQTBKSTYRCWRBJW-FQEVSTJZSA-N
MW442.35 g/mol
LogP5.79
Rot. Bonds7

About (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide

(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 93301448) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide
PubChem CID93301448
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIInChI=1S/C23H21Cl2N3O2/c1-2-20(23(29)26-14-16-6-5-11-30-16)28-21-8-4-3-7-19(21)27-22(28)13-15-9-10-17(24)18(25)12-15/h3-12,20H,2,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyQTBKSTYRCWRBJW-FQEVSTJZSA-N
XLogP5.79
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide (CID 93301448) is (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide is CC[C@@H](C(=O)NCc1ccco1)n1c(Cc2ccc(Cl)c(Cl)c2)nc2ccccc21.
What is the InChIKey of (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?
The InChIKey is QTBKSTYRCWRBJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-2-20(23(29)26-14-16-6-5-11-30-16)28-21-8-4-3-7-19(21)27-22(28)13-15-9-10-17(24)18(25)12-15/h3-12,20H,2,13-14H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide?
(2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 442.35 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 93301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).