1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone

C20H24N4O3 — CID 167783971

IUPAC1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone
SMILESC#CCOCC(=O)N1CCN(C(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C20H24N4O3/c1-4-12-27-13-17(25)23-8-10-24(11-9-23)20(26)15-6-5-7-16-18(15)22-19(21-16)14(2)3/h1,5-7,14H,8-13H2,2-3H3,(H,21,22)
InChIKeyAPNBIBLUKBHXOS-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.62
Rot. Bonds5

About 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone

1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone (PubChem CID 167783971) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone.

Molecular Properties

Compound Name1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone
PubChem CID167783971
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone
SMILESC#CCOCC(=O)N1CCN(C(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIInChI=1S/C20H24N4O3/c1-4-12-27-13-17(25)23-8-10-24(11-9-23)20(26)15-6-5-7-16-18(15)22-19(21-16)14(2)3/h1,5-7,14H,8-13H2,2-3H3,(H,21,22)
InChIKeyAPNBIBLUKBHXOS-UHFFFAOYSA-N
XLogP1.62
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-[2-(difluoromethyl)-1H-benzimidazole-4-carbonyl]piperazin-1-yl]ethanone
CID 166303255
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701031
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701048
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
(2-methyl-1H-benzimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110701045
N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 103310108
(2-methyl-1H-benzimidazol-4-yl)-[3-methyl-4-(2-methyl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]methanone
CID 154833724

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone?
The IUPAC name of 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone (CID 167783971) is 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone.
What is the SMILES notation for 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone?
The canonical SMILES for 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone is C#CCOCC(=O)N1CCN(C(=O)c2cccc3[nH]c(C(C)C)nc23)CC1.
What is the InChIKey of 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone?
The InChIKey is APNBIBLUKBHXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-4-12-27-13-17(25)23-8-10-24(11-9-23)20(26)15-6-5-7-16-18(15)22-19(21-16)14(2)3/h1,5-7,14H,8-13H2,2-3H3,(H,21,22).
What are the key properties of 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone?
1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone has a molecular weight of 368.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-propan-2-yl-1H-benzimidazole-4-carbonyl)piperazin-1-yl]-2-prop-2-ynoxyethanone is sourced from PubChem (CID 167783971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).