propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

C17H22N4O3 — CID 143658550

IUPACpropan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESCc1nc2ccc(C(=O)N3CCN(C(=O)OC(C)C)CC3)cc2[nH]1
InChIInChI=1S/C17H22N4O3/c1-11(2)24-17(23)21-8-6-20(7-9-21)16(22)13-4-5-14-15(10-13)19-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)
InChIKeyNBUNAJJWUXBUPD-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.17
Rot. Bonds2

About propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate

propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (PubChem CID 143658550) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
PubChem CID143658550
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namepropan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
SMILESCc1nc2ccc(C(=O)N3CCN(C(=O)OC(C)C)CC3)cc2[nH]1
InChIInChI=1S/C17H22N4O3/c1-11(2)24-17(23)21-8-6-20(7-9-21)16(22)13-4-5-14-15(10-13)19-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)
InChIKeyNBUNAJJWUXBUPD-UHFFFAOYSA-N
XLogP2.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 110802203
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
(3-fluorophenyl)-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]methanone
CID 110802344
4-(2-methyl-3H-benzimidazole-5-carbonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110813696
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110810124
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
[4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808603
(2-methyl-3H-benzimidazol-5-yl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 110814093
(2-methyl-3H-benzimidazol-5-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110692487
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344
3-[4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110814711
(3-bromophenyl)-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]methanone
CID 110643369

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate (CID 143658550) is propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is Cc1nc2ccc(C(=O)N3CCN(C(=O)OC(C)C)CC3)cc2[nH]1.
What is the InChIKey of propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is NBUNAJJWUXBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)24-17(23)21-8-6-20(7-9-21)16(22)13-4-5-14-15(10-13)19-12(3)18-14/h4-5,10-11H,6-9H2,1-3H3,(H,18,19).
What are the key properties of propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate?
propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-methyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 143658550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).