1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid

C22H31N5O4 — CID 154909286

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid
SMILESCCN(CCc1nc2ccccc2[nH]1)C(=O)NC1CCN(C(=O)C2CC2)CC1.O=CO
InChIInChI=1S/C21H29N5O2.CH2O2/c1-2-25(14-11-19-23-17-5-3-4-6-18(17)24-19)21(28)22-16-9-12-26(13-10-16)20(27)15-7-8-15;2-1-3/h3-6,15-16H,2,7-14H2,1H3,(H,22,28)(H,23,24);1H,(H,2,3)
InChIKeyUGYAQICDAJDLGL-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.24
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid (PubChem CID 154909286) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid
PubChem CID154909286
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid
SMILESCCN(CCc1nc2ccccc2[nH]1)C(=O)NC1CCN(C(=O)C2CC2)CC1.O=CO
InChIInChI=1S/C21H29N5O2.CH2O2/c1-2-25(14-11-19-23-17-5-3-4-6-18(17)24-19)21(28)22-16-9-12-26(13-10-16)20(27)15-7-8-15;2-1-3/h3-6,15-16H,2,7-14H2,1H3,(H,22,28)(H,23,24);1H,(H,2,3)
InChIKeyUGYAQICDAJDLGL-UHFFFAOYSA-N
XLogP2.24
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid with MolForge

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Related Compounds

4-N-(1H-benzimidazol-2-ylmethyl)-1-N,1-N-diethyl-4-N-methylpiperidine-1,4-dicarboxamide
CID 55718643
4-(1H-benzimidazol-2-yl)-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 46456209
3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,1-diethylurea
CID 108563875
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)urea
CID 122558967
1-(1H-benzimidazol-2-ylmethyl)-3-cyclopentyl-1-methylurea
CID 38220835
1-acetyl-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-4-carboxamide
CID 110741848
(1R,2R,4R)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56753286
ethyl 4-[[N'-[3-(1H-benzimidazol-2-yl)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328692
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
N-[4-(1H-benzimidazol-2-ylmethylcarbamoyl)cyclohexyl]-5-oxopyrrolidine-2-carboxamide;formic acid
CID 171339483
4-(1H-benzimidazol-2-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 46435051

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid (CID 154909286) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid is CCN(CCc1nc2ccccc2[nH]1)C(=O)NC1CCN(C(=O)C2CC2)CC1.O=CO.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid?
The InChIKey is UGYAQICDAJDLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2.CH2O2/c1-2-25(14-11-19-23-17-5-3-4-6-18(17)24-19)21(28)22-16-9-12-26(13-10-16)20(27)15-7-8-15;2-1-3/h3-6,15-16H,2,7-14H2,1H3,(H,22,28)(H,23,24);1H,(H,2,3).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid has a molecular weight of 429.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1-ethylurea;formic acid is sourced from PubChem (CID 154909286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).