N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide

C26H33N3O2 — CID 44561343

IUPACN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3
InChIKeySZQFSERSAVXUGU-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.44
Rot. Bonds9

About N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide

N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide (PubChem CID 44561343) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide
PubChem CID44561343
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3
InChIKeySZQFSERSAVXUGU-UHFFFAOYSA-N
XLogP5.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide (CID 44561343) is N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide is CCOc1ccc(Cc2nc3cc(N(C)C(=O)CC(C)C)ccc3n2CC2CC2)cc1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide?
The InChIKey is SZQFSERSAVXUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3.
What are the key properties of N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide?
N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide has a molecular weight of 419.57 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 44561343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).