1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone

C27H28N4O2 — CID 37334061

IUPAC1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H28N4O2/c1-29-16-17-30(25(18-29)21-10-4-2-5-11-21)27(32)19-31-24-15-9-8-14-23(24)28-26(31)20-33-22-12-6-3-7-13-22/h2-15,25H,16-20H2,1H3/t25-/m0/s1
InChIKeyDPTNYQQNAQPNNS-VWLOTQADSA-N
MW440.55 g/mol
LogP4.13
Rot. Bonds6

About 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone

1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone (PubChem CID 37334061) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
PubChem CID37334061
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H28N4O2/c1-29-16-17-30(25(18-29)21-10-4-2-5-11-21)27(32)19-31-24-15-9-8-14-23(24)28-26(31)20-33-22-12-6-3-7-13-22/h2-15,25H,16-20H2,1H3/t25-/m0/s1
InChIKeyDPTNYQQNAQPNNS-VWLOTQADSA-N
XLogP4.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]piperidine-2-carboxamide
CID 112758699
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
N-cyclopropyl-1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 78857621
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 25356200
1-(2-methylpiperidin-1-yl)-2-[2-(naphthalen-2-yloxymethyl)benzimidazol-1-yl]ethanone
CID 16999320
2-[2-(methoxymethyl)benzimidazol-1-yl]-1-[(3R)-3-phenylpyrrolidin-1-yl]ethanone
CID 92625830
2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 16997962
1-(3-aminopiperidin-1-yl)-2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]ethanone
CID 119380723
1-(cyclopropylmethyl)-2-(phenoxymethyl)benzimidazole
CID 139007627
2-cyclopropyl-2-[[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]amino]acetic acid
CID 119213222
2-[2-(phenoxymethyl)benzimidazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112813450
1-[2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]acetyl]-6-methylpiperidine-3-carboxamide
CID 78902802

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone (CID 37334061) is 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone is CN1CCN(C(=O)Cn2c(COc3ccccc3)nc3ccccc32)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone?
The InChIKey is DPTNYQQNAQPNNS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-29-16-17-30(25(18-29)21-10-4-2-5-11-21)27(32)19-31-24-15-9-8-14-23(24)28-26(31)20-33-22-12-6-3-7-13-22/h2-15,25H,16-20H2,1H3/t25-/m0/s1.
What are the key properties of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone?
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-[2-(phenoxymethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 37334061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).