[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid

C24H28N4O6 — CID 71780628

IUPAC[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
SMILESCC(C)Oc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N4O2.C2H2O4/c1-16(2)28-18-9-7-17(8-10-18)22(27)26-13-11-25(12-14-26)15-21-23-19-5-3-4-6-20(19)24-21;3-1(4)2(5)6/h3-10,16H,11-15H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyYNQQDSOVYCIVQX-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.46
Rot. Bonds5

About [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid (PubChem CID 71780628) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
PubChem CID71780628
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid
SMILESCC(C)Oc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N4O2.C2H2O4/c1-16(2)28-18-9-7-17(8-10-18)22(27)26-13-11-25(12-14-26)15-21-23-19-5-3-4-6-20(19)24-21;3-1(4)2(5)6/h3-10,16H,11-15H2,1-2H3,(H,23,24);(H,3,4)(H,5,6)
InChIKeyYNQQDSOVYCIVQX-UHFFFAOYSA-N
XLogP2.46
TPSA136.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methanone
CID 166206338
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(3-ethyl-4-pyridinyl)methanone
CID 86806429
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]methanone
CID 138603051
2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276
(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 97248115
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid?
The IUPAC name of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid (CID 71780628) is [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid.
What is the SMILES notation for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid?
The canonical SMILES for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid is CC(C)Oc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid?
The InChIKey is YNQQDSOVYCIVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C2H2O4/c1-16(2)28-18-9-7-17(8-10-18)22(27)26-13-11-25(12-14-26)15-21-23-19-5-3-4-6-20(19)24-21;3-1(4)2(5)6/h3-10,16H,11-15H2,1-2H3,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid?
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid has a molecular weight of 468.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone;oxalic acid is sourced from PubChem (CID 71780628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).