N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

C35H36N4O2 — CID 25114064

IUPACN-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Oc5ccccc5)cc4)nc4ccccc43)CC2)c1
InChIInChI=1S/C35H36N4O2/c1-26(40)36-30-10-7-9-29(25-30)27-19-23-38(24-20-27)21-8-22-39-34-14-6-5-13-33(34)37-35(39)28-15-17-32(18-16-28)41-31-11-3-2-4-12-31/h2-7,9-18,25,27H,8,19-24H2,1H3,(H,36,40)
InChIKeyRTPFALYEQCCABR-UHFFFAOYSA-N
MW544.70 g/mol
LogP7.72
Rot. Bonds9

About N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 25114064) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID25114064
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC NameN-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Oc5ccccc5)cc4)nc4ccccc43)CC2)c1
InChIInChI=1S/C35H36N4O2/c1-26(40)36-30-10-7-9-29(25-30)27-19-23-38(24-20-27)21-8-22-39-34-14-6-5-13-33(34)37-35(39)28-15-17-32(18-16-28)41-31-11-3-2-4-12-31/h2-7,9-18,25,27H,8,19-24H2,1H3,(H,36,40)
InChIKeyRTPFALYEQCCABR-UHFFFAOYSA-N
XLogP7.72
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 25114064) is N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccc(Oc5ccccc5)cc4)nc4ccccc43)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is RTPFALYEQCCABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-26(40)36-30-10-7-9-29(25-30)27-19-23-38(24-20-27)21-8-22-39-34-14-6-5-13-33(34)37-35(39)28-15-17-32(18-16-28)41-31-11-3-2-4-12-31/h2-7,9-18,25,27H,8,19-24H2,1H3,(H,36,40).
What are the key properties of N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 544.70 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(4-phenoxyphenyl)benzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 25114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).