(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide

C29H37N3O3 — CID 68690413

IUPAC(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide
SMILESCOc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1
InChIInChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyVLEYYMSDWNFSEN-MHZLTWQESA-N
MW475.63 g/mol
LogP6.29
Rot. Bonds7

About (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide

(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide (PubChem CID 68690413) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide
PubChem CID68690413
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide
SMILESCOc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1
InChIInChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyVLEYYMSDWNFSEN-MHZLTWQESA-N
XLogP6.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide?
The IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide (CID 68690413) is (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide is COc1ccc(-c2nc3ccccc3n2[C@H](C(=O)NC2CCCCC2)C2CCCCC2)c(OC)c1.
What is the InChIKey of (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide?
The InChIKey is VLEYYMSDWNFSEN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide?
(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide has a molecular weight of 475.63 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 68690413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).