[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone

C19H33N5O — CID 134697790

IUPAC[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCCc1nc(CN2CCCN(C(=O)C3CCCN(C)C3)CC2)c(C)[nH]1
InChIInChI=1S/C19H33N5O/c1-4-18-20-15(2)17(21-18)14-23-9-6-10-24(12-11-23)19(25)16-7-5-8-22(3)13-16/h16H,4-14H2,1-3H3,(H,20,21)
InChIKeyOOZZIESPKOLVBF-UHFFFAOYSA-N
MW347.51 g/mol
LogP1.66
Rot. Bonds4

About [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone

[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone (PubChem CID 134697790) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
PubChem CID134697790
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
SMILESCCc1nc(CN2CCCN(C(=O)C3CCCN(C)C3)CC2)c(C)[nH]1
InChIInChI=1S/C19H33N5O/c1-4-18-20-15(2)17(21-18)14-23-9-6-10-24(12-11-23)19(25)16-7-5-8-22(3)13-16/h16H,4-14H2,1-3H3,(H,20,21)
InChIKeyOOZZIESPKOLVBF-UHFFFAOYSA-N
XLogP1.66
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylpiperidin-3-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134708975
(4-chlorophenyl)-[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]methanone
CID 25274120
[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 134707551
[4-[(2-amino-1,3-thiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone
CID 138808676
2-[[4-(1-methylpiperidine-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137334393
ethyl 4-[(3S)-1-methylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 96588659
5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 23908180
[4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138809556
(4-cyclopropylidenepiperidin-1-yl)-(1-methylpiperidin-3-yl)methanone
CID 121184137
(4-aminopiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129493268
(4-hydroxypiperidin-1-yl)-[(3R)-1-methylpiperidin-3-yl]methanone
CID 129373940
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791589

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The IUPAC name of [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone (CID 134697790) is [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The canonical SMILES for [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone is CCc1nc(CN2CCCN(C(=O)C3CCCN(C)C3)CC2)c(C)[nH]1.
What is the InChIKey of [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
The InChIKey is OOZZIESPKOLVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-4-18-20-15(2)17(21-18)14-23-9-6-10-24(12-11-23)19(25)16-7-5-8-22(3)13-16/h16H,4-14H2,1-3H3,(H,20,21).
What are the key properties of [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone?
[4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone has a molecular weight of 347.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-methylpiperidin-3-yl)methanone is sourced from PubChem (CID 134697790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).