4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

C21H29ClN4O — CID 46976307

IUPAC4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCn1c(CCCC(=O)N2CCCC(N3CCCC3)C2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H29ClN4O/c1-24-19-10-9-16(22)14-18(19)23-20(24)7-4-8-21(27)26-13-5-6-17(15-26)25-11-2-3-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3
InChIKeyPSFMFFABHODOLQ-UHFFFAOYSA-N
MW388.94 g/mol
LogP3.64
Rot. Bonds5

About 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one

4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (PubChem CID 46976307) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
PubChem CID46976307
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
SMILESCn1c(CCCC(=O)N2CCCC(N3CCCC3)C2)nc2cc(Cl)ccc21
InChIInChI=1S/C21H29ClN4O/c1-24-19-10-9-16(22)14-18(19)23-20(24)7-4-8-21(27)26-13-5-6-17(15-26)25-11-2-3-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3
InChIKeyPSFMFFABHODOLQ-UHFFFAOYSA-N
XLogP3.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 75425810
4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 86823272
1-[4-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 56814014
[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921376
4-(4-chlorophenyl)-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]butan-1-one
CID 86905684
3-(5-chloro-1-methylbenzimidazol-2-yl)-N-propan-2-ylpropan-1-amine
CID 60837982
2-(5-chloro-1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 71308073
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958217
1-(azepan-1-yl)-3-(1-methyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
CID 27658996
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylpropanamide
CID 110163833
N-[3-(1-methylbenzimidazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one (CID 46976307) is 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is Cn1c(CCCC(=O)N2CCCC(N3CCCC3)C2)nc2cc(Cl)ccc21.
What is the InChIKey of 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
The InChIKey is PSFMFFABHODOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-24-19-10-9-16(22)14-18(19)23-20(24)7-4-8-21(27)26-13-5-6-17(15-26)25-11-2-3-12-25/h9-10,14,17H,2-8,11-13,15H2,1H3.
What are the key properties of 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one?
4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one has a molecular weight of 388.94 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-methylbenzimidazol-2-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 46976307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).