3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one

C20H21ClN4O3 — CID 3745708

IUPAC3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCOC(COc2cncc(Cl)c2)C1
InChIInChI=1S/C20H21ClN4O3/c21-14-9-15(11-22-10-14)28-13-16-12-25(7-8-27-16)20(26)6-5-19-23-17-3-1-2-4-18(17)24-19/h1-4,9-11,16H,5-8,12-13H2,(H,23,24)
InChIKeySREPSKSGSCHQCN-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.85
Rot. Bonds6

About 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one (PubChem CID 3745708) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one
PubChem CID3745708
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCOC(COc2cncc(Cl)c2)C1
InChIInChI=1S/C20H21ClN4O3/c21-14-9-15(11-22-10-14)28-13-16-12-25(7-8-27-16)20(26)6-5-19-23-17-3-1-2-4-18(17)24-19/h1-4,9-11,16H,5-8,12-13H2,(H,23,24)
InChIKeySREPSKSGSCHQCN-UHFFFAOYSA-N
XLogP2.85
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-benzimidazol-2-yl)-1-[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 95455767
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 3737698
2-[(5-chloro-3-pyridinyl)oxymethyl]-N-(2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 5103891
4-(1H-benzimidazol-2-yl)-1-(2-methylmorpholin-4-yl)butan-1-one
CID 46411383
[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 3817338
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
[2-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
CID 3871142
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-[(6-chloro-1H-benzimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 92627755
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
2-[3-oxo-3-[(2S)-2-phenylmorpholin-4-yl]propyl]-3H-quinazolin-4-one
CID 135922620
methyl 3-[[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioyl]amino]-4-methylthiophene-2-carboxylate
CID 3872021

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one (CID 3745708) is 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCOC(COc2cncc(Cl)c2)C1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one?
The InChIKey is SREPSKSGSCHQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-14-9-15(11-22-10-14)28-13-16-12-25(7-8-27-16)20(26)6-5-19-23-17-3-1-2-4-18(17)24-19/h1-4,9-11,16H,5-8,12-13H2,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one?
3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one has a molecular weight of 400.87 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-1-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 3745708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).