3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one

C21H30N4O3 — CID 70772986

IUPAC3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
SMILESC[C@@H]1CN(C2CCN(C(=O)CCn3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)O1
InChIInChI=1S/C21H30N4O3/c1-15-13-24(14-16(2)28-15)17-7-10-23(11-8-17)20(26)9-12-25-19-6-4-3-5-18(19)22-21(25)27/h3-6,15-17H,7-14H2,1-2H3,(H,22,27)/t15-,16+
InChIKeyMCSYYUXSLXWLEO-IYBDPMFKSA-N
MW386.50 g/mol
LogP1.82
Rot. Bonds4

About 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one

3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one (PubChem CID 70772986) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
PubChem CID70772986
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
SMILESC[C@@H]1CN(C2CCN(C(=O)CCn3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)O1
InChIInChI=1S/C21H30N4O3/c1-15-13-24(14-16(2)28-15)17-7-10-23(11-8-17)20(26)9-12-25-19-6-4-3-5-18(19)22-21(25)27/h3-6,15-17H,7-14H2,1-2H3,(H,22,27)/t15-,16+
InChIKeyMCSYYUXSLXWLEO-IYBDPMFKSA-N
XLogP1.82
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556
3-[3-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 45185797
(1S,5R)-3-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094676
(3R,4S)-3-hydroxy-1-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 157015807
3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-one
CID 127494531
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225
3-[3-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one
CID 135089647
3-[3-oxo-3-(1-oxo-2-propyl-2,7-diazaspiro[4.4]nonan-7-yl)propyl]-1H-benzimidazol-2-one
CID 175640993
(5S)-3-methyl-9-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99970275
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
3-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119413160
2-methyl-N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 120661795

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one (CID 70772986) is 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one is C[C@@H]1CN(C2CCN(C(=O)CCn3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)O1.
What is the InChIKey of 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
The InChIKey is MCSYYUXSLXWLEO-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-15-13-24(14-16(2)28-15)17-7-10-23(11-8-17)20(26)9-12-25-19-6-4-3-5-18(19)22-21(25)27/h3-6,15-17H,7-14H2,1-2H3,(H,22,27)/t15-,16+.
What are the key properties of 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one?
3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one has a molecular weight of 386.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-3-oxopropyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 70772986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).