4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone

C23H34ClN3O3 — CID 143899498

IUPAC4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Cc1cc(O)ccc1Cl
InChIInChI=1S/C16H27N3O2.C7H7ClO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;1-5-4-6(9)2-3-7(5)8/h14-15H,2-12H2,1H3;2-4,9H,1H3/t15-;/m1./s1
InChIKeyOIVODWVYBSRIHU-XFULWGLBSA-N
MW436.00 g/mol
LogP3.44
Rot. Bonds2

About 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone

4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 143899498) has the molecular formula C23H34ClN3O3 and a molecular weight of 436.00 g/mol. Its IUPAC name is 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID143899498
Molecular FormulaC23H34ClN3O3
Molecular Weight436.00 g/mol
Exact Mass435.23
IUPAC Name4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Cc1cc(O)ccc1Cl
InChIInChI=1S/C16H27N3O2.C7H7ClO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;1-5-4-6(9)2-3-7(5)8/h14-15H,2-12H2,1H3;2-4,9H,1H3/t15-;/m1./s1
InChIKeyOIVODWVYBSRIHU-XFULWGLBSA-N
XLogP3.44
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 143899445
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143899507
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
[4-(3-chloro-4-methylanilino)cyclohexyl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 68596509
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(4-hydroxy-2-methylphenyl)methanone
CID 103863739
3,4-dichlorophenol;ethane;(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbaldehyde
CID 156722853
1-[2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-thiophen-3-yloxypyrrolidin-1-yl]ethanone
CID 69003930
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383
[1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78859316

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone (CID 143899498) is 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Cc1cc(O)ccc1Cl.
What is the InChIKey of 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OIVODWVYBSRIHU-XFULWGLBSA-N. The full InChI is InChI=1S/C16H27N3O2.C7H7ClO/c1-13(20)19-10-3-7-15(19)16(21)18-9-4-8-17(11-12-18)14-5-2-6-14;1-5-4-6(9)2-3-7(5)8/h14-15H,2-12H2,1H3;2-4,9H,1H3/t15-;/m1./s1.
What are the key properties of 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone?
4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 436.00 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143899498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).