[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone

C20H28N4O3 — CID 138382009

IUPAC[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCNc1nc2cc(C(=O)N3CCC(C4(O)CC4)CC3)ccc2n1C
InChIInChI=1S/C20H28N4O3/c1-23-17-4-3-14(13-16(17)22-19(23)21-9-12-27-2)18(25)24-10-5-15(6-11-24)20(26)7-8-20/h3-4,13,15,26H,5-12H2,1-2H3,(H,21,22)
InChIKeyCPYLNMQVFKIFMW-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.01
Rot. Bonds6

About [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone

[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 138382009) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
PubChem CID138382009
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
SMILESCOCCNc1nc2cc(C(=O)N3CCC(C4(O)CC4)CC3)ccc2n1C
InChIInChI=1S/C20H28N4O3/c1-23-17-4-3-14(13-16(17)22-19(23)21-9-12-27-2)18(25)24-10-5-15(6-11-24)20(26)7-8-20/h3-4,13,15,26H,5-12H2,1-2H3,(H,21,22)
InChIKeyCPYLNMQVFKIFMW-UHFFFAOYSA-N
XLogP2.01
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclopropyl-2-methylpiperazin-1-yl)-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone
CID 157011891
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2-methoxyethylamino)-N,1-dimethylbenzimidazole-5-carboxamide
CID 157017813
[(3aR,4R,6aS)-4-phenyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone;dihydrochloride
CID 171325473
2-(2-methoxyethylamino)-1-methyl-N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]benzimidazole-5-carboxamide
CID 137339932
(3R,6S,9S,15S)-13-[2-(2-methoxyethylamino)-1-methylbenzimidazole-5-carbonyl]-6-[(4-methoxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 135102520
N-[1-(1,2-dimethylbenzimidazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 51101306
[6-(2-methoxyethylamino)-3-pyridinyl]-[(4R)-4-phenylazepan-1-yl]methanone
CID 28954101
N-hydroxy-1-methyl-2-(2-phenylethylamino)benzimidazole-5-carboxamide
CID 129309588
(3R)-N-(2-methoxyethyl)-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 92752194
[4-(1,2-dimethylbenzimidazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 110802064
N-(2-methoxyethyl)-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
CID 53103501
[4-[3-(dimethylamino)propyl]piperidin-1-yl]-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]methanone
CID 166259592

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone (CID 138382009) is [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone is COCCNc1nc2cc(C(=O)N3CCC(C4(O)CC4)CC3)ccc2n1C.
What is the InChIKey of [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is CPYLNMQVFKIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-23-17-4-3-14(13-16(17)22-19(23)21-9-12-27-2)18(25)24-10-5-15(6-11-24)20(26)7-8-20/h3-4,13,15,26H,5-12H2,1-2H3,(H,21,22).
What are the key properties of [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone?
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxycyclopropyl)piperidin-1-yl]-[2-(2-methoxyethylamino)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 138382009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).