methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate

C18H24N4O3 — CID 91140815

IUPACmethyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate
SMILESCCCN(C(=O)c1nc2ccc(C(=O)OC)cc2[nH]1)C1CCNCC1
InChIInChI=1S/C18H24N4O3/c1-3-10-22(13-6-8-19-9-7-13)17(23)16-20-14-5-4-12(18(24)25-2)11-15(14)21-16/h4-5,11,13,19H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyCFGRDXCTAYVOKL-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate

methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate (PubChem CID 91140815) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate
PubChem CID91140815
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate
SMILESCCCN(C(=O)c1nc2ccc(C(=O)OC)cc2[nH]1)C1CCNCC1
InChIInChI=1S/C18H24N4O3/c1-3-10-22(13-6-8-19-9-7-13)17(23)16-20-14-5-4-12(18(24)25-2)11-15(14)21-16/h4-5,11,13,19H,3,6-10H2,1-2H3,(H,20,21)
InChIKeyCFGRDXCTAYVOKL-UHFFFAOYSA-N
XLogP1.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
3-[piperidin-4-yl(propyl)carbamoyl]benzoic acid
CID 61408528
4-ethyl-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119823008
3-(2-methoxyethoxy)-N-piperidin-4-yl-N-propylbenzamide
CID 119822999
N-piperidin-4-yl-N-propylpyridine-4-carboxamide
CID 54923494
3-methoxy-4-methyl-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119823113
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
N-piperidin-4-yl-3,4-dipropoxy-N-propylbenzamide
CID 119825767
3-cyano-N-piperidin-4-yl-N-propylbenzamide
CID 60806422
4-iodo-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119822992
5-methyl-2,4-dioxo-N-piperidin-4-yl-N-propyl-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 119825932
methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
CID 120838250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate (CID 91140815) is methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate is CCCN(C(=O)c1nc2ccc(C(=O)OC)cc2[nH]1)C1CCNCC1.
What is the InChIKey of methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is CFGRDXCTAYVOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-10-22(13-6-8-19-9-7-13)17(23)16-20-14-5-4-12(18(24)25-2)11-15(14)21-16/h4-5,11,13,19H,3,6-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate?
methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[piperidin-4-yl(propyl)carbamoyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91140815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).