[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

C20H26N4O — CID 100660805

IUPAC[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESO=C([C@H]1CCc2nc[nH]c2C1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H26N4O/c25-20(17-6-7-18-19(14-17)22-15-21-18)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,21,22)/t17-/m0/s1
InChIKeyUAZJFEWQIGJQHE-KRWDZBQOSA-N
MW338.45 g/mol
LogP1.90
Rot. Bonds4

About [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone

[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (PubChem CID 100660805) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
PubChem CID100660805
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
SMILESO=C([C@H]1CCc2nc[nH]c2C1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H26N4O/c25-20(17-6-7-18-19(14-17)22-15-21-18)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,21,22)/t17-/m0/s1
InChIKeyUAZJFEWQIGJQHE-KRWDZBQOSA-N
XLogP1.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone (CID 100660805) is [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is O=C([C@H]1CCc2nc[nH]c2C1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
The InChIKey is UAZJFEWQIGJQHE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(17-6-7-18-19(14-17)22-15-21-18)24-12-10-23(11-13-24)9-8-16-4-2-1-3-5-16/h1-5,15,17H,6-14H2,(H,21,22)/t17-/m0/s1.
What are the key properties of [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone?
[4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone has a molecular weight of 338.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethyl)piperazin-1-yl]-[(5S)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 100660805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).