prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

C16H18N4O3 — CID 108569341

IUPACprop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H18N4O3/c1-2-9-23-16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(10-12)18-11-17-13/h2-4,10-11H,1,5-9H2,(H,17,18)
InChIKeyBXVCFHZTHDIGOE-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.64
Rot. Bonds3

About prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 108569341) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID108569341
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Nameprop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESC=CCOC(=O)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C16H18N4O3/c1-2-9-23-16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(10-12)18-11-17-13/h2-4,10-11H,1,5-9H2,(H,17,18)
InChIKeyBXVCFHZTHDIGOE-UHFFFAOYSA-N
XLogP1.64
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 126783994
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43582193
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
3H-benzimidazol-5-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 99200972

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (CID 108569341) is prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is C=CCOC(=O)N1CCN(C(=O)c2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is BXVCFHZTHDIGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-9-23-16(22)20-7-5-19(6-8-20)15(21)12-3-4-13-14(10-12)18-11-17-13/h2-4,10-11H,1,5-9H2,(H,17,18).
What are the key properties of prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 108569341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).