N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide

C27H30N4O2 — CID 16965757

IUPACN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESCCC(C)c1ccc(OCCn2c(CN(C)C(=O)c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-4-20(2)21-9-11-23(12-10-21)33-18-17-31-25-8-6-5-7-24(25)29-26(31)19-30(3)27(32)22-13-15-28-16-14-22/h5-16,20H,4,17-19H2,1-3H3
InChIKeyXKFLRTNDTPVBOJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.30
Rot. Bonds9

About N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide

N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 16965757) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
PubChem CID16965757
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC NameN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESCCC(C)c1ccc(OCCn2c(CN(C)C(=O)c3ccncc3)nc3ccccc32)cc1
InChIInChI=1S/C27H30N4O2/c1-4-20(2)21-9-11-23(12-10-21)33-18-17-31-25-8-6-5-7-24(25)29-26(31)19-30(3)27(32)22-13-15-28-16-14-22/h5-16,20H,4,17-19H2,1-3H3
InChIKeyXKFLRTNDTPVBOJ-UHFFFAOYSA-N
XLogP5.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 16965753
N-[[1-[2-[4-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]methyl]-N-methylfuran-2-carboxamide
CID 42100669
N-[[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 16965752
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-ethylbutanamide
CID 17006414
N-[2-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-ethylbutanamide
CID 16974762
N-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965703
N-[(1-heptylbenzimidazol-2-yl)methyl]-N-methylpyridine-4-carboxamide
CID 16965699
N-methyl-N-[[1-(2-phenylethyl)benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965732
N-[3-[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-ethylbutanamide
CID 16981018
4-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009209
N-methyl-N-[[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965763
3-bromo-N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008119

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide (CID 16965757) is N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide is CCC(C)c1ccc(OCCn2c(CN(C)C(=O)c3ccncc3)nc3ccccc32)cc1.
What is the InChIKey of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide?
The InChIKey is XKFLRTNDTPVBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-20(2)21-9-11-23(12-10-21)33-18-17-31-25-8-6-5-7-24(25)29-26(31)19-30(3)27(32)22-13-15-28-16-14-22/h5-16,20H,4,17-19H2,1-3H3.
What are the key properties of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide?
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 16965757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).