formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

C21H30N6O4 — CID 154910271

IUPACformic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCc1ccc2nc(CNC(=O)N3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1.O=CO
InChIInChI=1S/C20H28N6O2.CH2O2/c1-15-4-5-16-17(12-15)23-18(22-16)13-21-20(28)26-10-8-24(9-11-26)14-19(27)25-6-2-3-7-25;2-1-3/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,21,28)(H,22,23);1H,(H,2,3)
InChIKeyADTOMGDSTRYNDB-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.02
Rot. Bonds4

About formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (PubChem CID 154910271) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
PubChem CID154910271
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Nameformic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
SMILESCc1ccc2nc(CNC(=O)N3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1.O=CO
InChIInChI=1S/C20H28N6O2.CH2O2/c1-15-4-5-16-17(12-15)23-18(22-16)13-21-20(28)26-10-8-24(9-11-26)14-19(27)25-6-2-3-7-25;2-1-3/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,21,28)(H,22,23);1H,(H,2,3)
InChIKeyADTOMGDSTRYNDB-UHFFFAOYSA-N
XLogP1.02
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide (CID 154910271) is formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is Cc1ccc2nc(CNC(=O)N3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1.O=CO.
What is the InChIKey of formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is ADTOMGDSTRYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.CH2O2/c1-15-4-5-16-17(12-15)23-18(22-16)13-21-20(28)26-10-8-24(9-11-26)14-19(27)25-6-2-3-7-25;2-1-3/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,21,28)(H,22,23);1H,(H,2,3).
What are the key properties of formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide?
formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 154910271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).