3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate

C27H32N4O2 — CID 20506331

IUPAC3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate
SMILESO.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O.H2O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-15,26H,9,16-21H2,(H,28,32);1H2
InChIKeyWUVRHFANMRXNRX-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.30
Rot. Bonds7

About 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate

3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate (PubChem CID 20506331) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate.

Molecular Properties

Compound Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate
PubChem CID20506331
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate
SMILESO.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N4O.H2O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-15,26H,9,16-21H2,(H,28,32);1H2
InChIKeyWUVRHFANMRXNRX-UHFFFAOYSA-N
XLogP3.30
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate?
The IUPAC name of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate (CID 20506331) is 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate.
What is the SMILES notation for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate?
The canonical SMILES for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate is O.O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate?
The InChIKey is WUVRHFANMRXNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O.H2O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23;/h1-8,10-15,26H,9,16-21H2,(H,28,32);1H2.
What are the key properties of 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate?
3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate has a molecular weight of 444.58 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one;hydrate is sourced from PubChem (CID 20506331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).