3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

C27H36N4O — CID 68679851

IUPAC3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCN1CCC(N(C)C(=O)C=CN2CN(c3ccccc3)c3ccc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C27H36N4O/c1-27(2,3)21-11-12-24-25(19-21)30(20-31(24)23-9-7-6-8-10-23)18-15-26(32)29(5)22-13-16-28(4)17-14-22/h6-12,15,18-19,22H,13-14,16-17,20H2,1-5H3
InChIKeyKHWYDXPPXVWWKI-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.97
Rot. Bonds4

About 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide

3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 68679851) has the molecular formula C27H36N4O and a molecular weight of 432.61 g/mol. Its IUPAC name is 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
PubChem CID68679851
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
IUPAC Name3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCN1CCC(N(C)C(=O)C=CN2CN(c3ccccc3)c3ccc(C(C)(C)C)cc32)CC1
InChIInChI=1S/C27H36N4O/c1-27(2,3)21-11-12-24-25(19-21)30(20-31(24)23-9-7-6-8-10-23)18-15-26(32)29(5)22-13-16-28(4)17-14-22/h6-12,15,18-19,22H,13-14,16-17,20H2,1-5H3
InChIKeyKHWYDXPPXVWWKI-UHFFFAOYSA-N
XLogP4.97
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (CID 68679851) is 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is CN1CCC(N(C)C(=O)C=CN2CN(c3ccccc3)c3ccc(C(C)(C)C)cc32)CC1.
What is the InChIKey of 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The InChIKey is KHWYDXPPXVWWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O/c1-27(2,3)21-11-12-24-25(19-21)30(20-31(24)23-9-7-6-8-10-23)18-15-26(32)29(5)22-13-16-28(4)17-14-22/h6-12,15,18-19,22H,13-14,16-17,20H2,1-5H3.
What are the key properties of 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 432.61 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-3-phenyl-2H-benzimidazol-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 68679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).