6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one

C20H24ClN5O3 — CID 160877357

IUPAC6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(Cl)cc4[nH]c(=O)[nH]c34)CC2)C1
InChIInChI=1S/C20H24ClN5O3/c1-2-17(27)26-11-15(12-26)24-5-7-25(8-6-24)18(28)4-3-13-9-14(21)10-16-19(13)23-20(29)22-16/h2,9-10,15H,1,3-8,11-12H2,(H2,22,23,29)
InChIKeySMONJYXAPFADQB-UHFFFAOYSA-N
MW417.90 g/mol
LogP0.98
Rot. Bonds5

About 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one

6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 160877357) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID160877357
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one
SMILESC=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(Cl)cc4[nH]c(=O)[nH]c34)CC2)C1
InChIInChI=1S/C20H24ClN5O3/c1-2-17(27)26-11-15(12-26)24-5-7-25(8-6-24)18(28)4-3-13-9-14(21)10-16-19(13)23-20(29)22-16/h2,9-10,15H,1,3-8,11-12H2,(H2,22,23,29)
InChIKeySMONJYXAPFADQB-UHFFFAOYSA-N
XLogP0.98
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Halopemide
CID 65490
N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-4-methylbenzamide
CID 21429000
(1R,2R)-N-[(2S)-1-[4-(5-chloranyl-2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenyl-cyclopropane-1-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid
CID 44573119
(2S)-N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
CID 71716675
2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-N-cyclohexyl-3-phenylpropanamide
CID 71722565
6-chloro-3-[1-[1-(3-chlorobenzoyl)piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44589502
(1R,2R)-N-(2-(4-(5-chloro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-2-phenylcyclopropanecarboxamide
CID 44573642
N-tert-butyl-2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanamide
CID 71722566
N-benzyl-2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenylpropanamide
CID 71722568
2-(5-chloro-2-oxo-3H-benzimidazol-1-yl)-3-phenyl-N-(2-phenylethyl)propanamide
CID 71723197
3-[1-[2-[(2-chlorophenyl)methyl]prop-2-enoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 177655280
1-(1-(3-chlorobenzoyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 16371459

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one (CID 160877357) is 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one is C=CC(=O)N1CC(N2CCN(C(=O)CCc3cc(Cl)cc4[nH]c(=O)[nH]c34)CC2)C1.
What is the InChIKey of 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is SMONJYXAPFADQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-2-17(27)26-11-15(12-26)24-5-7-25(8-6-24)18(28)4-3-13-9-14(21)10-16-19(13)23-20(29)22-16/h2,9-10,15H,1,3-8,11-12H2,(H2,22,23,29).
What are the key properties of 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one?
6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 417.90 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-oxo-3-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 160877357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).