[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone

C24H37ClN2O4 — CID 60591480

IUPAC[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CN2CC(C)OC(C)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C24H37ClN2O4/c1-16(2)8-10-30-23-21(25)11-19(12-22(23)29-5)24(28)27-9-6-7-20(27)15-26-13-17(3)31-18(4)14-26/h11-12,16-18,20H,6-10,13-15H2,1-5H3
InChIKeyUJVXEHQVWMGHPR-UHFFFAOYSA-N
MW453.02 g/mol
LogP4.49
Rot. Bonds8

About [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone

[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 60591480) has the molecular formula C24H37ClN2O4 and a molecular weight of 453.02 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID60591480
Molecular FormulaC24H37ClN2O4
Molecular Weight453.02 g/mol
Exact Mass452.24
IUPAC Name[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CN2CC(C)OC(C)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C24H37ClN2O4/c1-16(2)8-10-30-23-21(25)11-19(12-22(23)29-5)24(28)27-9-6-7-20(27)15-26-13-17(3)31-18(4)14-26/h11-12,16-18,20H,6-10,13-15H2,1-5H3
InChIKeyUJVXEHQVWMGHPR-UHFFFAOYSA-N
XLogP4.49
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.02
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52509372
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
(7-chloro-1,3-benzodioxol-5-yl)-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 95348664
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
(2S,3S)-1-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122114903
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
CID 129468827
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone (CID 60591480) is [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2CN2CC(C)OC(C)C2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UJVXEHQVWMGHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O4/c1-16(2)8-10-30-23-21(25)11-19(12-22(23)29-5)24(28)27-9-6-7-20(27)15-26-13-17(3)31-18(4)14-26/h11-12,16-18,20H,6-10,13-15H2,1-5H3.
What are the key properties of [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone?
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 453.02 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 60591480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).