5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

C23H25N3O2 — CID 10809482

IUPAC5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-28-20-7-4-18(5-8-20)15-19-10-13-26(14-11-19)12-2-3-17-6-9-21-22(16-17)25-23(27)24-21/h4-9,16,19H,10-15H2,1H3,(H2,24,25,27)
InChIKeyDHGIUNURIAYCCZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.17
Rot. Bonds4

About 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one

5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 10809482) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID10809482
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1
InChIInChI=1S/C23H25N3O2/c1-28-20-7-4-18(5-8-20)15-19-10-13-26(14-11-19)12-2-3-17-6-9-21-22(16-17)25-23(27)24-21/h4-9,16,19H,10-15H2,1H3,(H2,24,25,27)
InChIKeyDHGIUNURIAYCCZ-UHFFFAOYSA-N
XLogP3.17
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
CID 10571768
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
CID 10640185
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
1-[2-(4-fluorophenoxy)ethyl]-4-[(4-methoxyphenyl)methyl]piperidine;hydrochloride
CID 23294491
1-hydroxy-4-[(4-methoxyphenyl)methyl]piperidine
CID 122445485
4-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]butan-1-ol
CID 110931792
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 10293256
3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981397
ethane;5-methoxy-1,3-dihydrobenzimidazol-2-one
CID 143892741
5-[[4-(methylamino)cyclohexyl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926363
5-[(4-hydroxycyclohexyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 116928496
5-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]-1,3-dihydrobenzimidazol-2-one
CID 14678964

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one (CID 10809482) is 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is COc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1.
What is the InChIKey of 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DHGIUNURIAYCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-28-20-7-4-18(5-8-20)15-19-10-13-26(14-11-19)12-2-3-17-6-9-21-22(16-17)25-23(27)24-21/h4-9,16,19H,10-15H2,1H3,(H2,24,25,27).
What are the key properties of 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one?
5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 375.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10809482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).