3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

C20H33N3O3 — CID 72920879

IUPAC3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCOc1cc(C)ccc1OCCN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C20H33N3O3/c1-14(2)16-12-23(13-17(16)21-20(24)22(4)5)9-10-26-18-8-7-15(3)11-19(18)25-6/h7-8,11,14,16-17H,9-10,12-13H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyPBVGQVOGRFNHNM-DLBZAZTESA-N
MW363.50 g/mol
LogP2.61
Rot. Bonds7

About 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea

3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 72920879) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID72920879
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea
SMILESCOc1cc(C)ccc1OCCN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1
InChIInChI=1S/C20H33N3O3/c1-14(2)16-12-23(13-17(16)21-20(24)22(4)5)9-10-26-18-8-7-15(3)11-19(18)25-6/h7-8,11,14,16-17H,9-10,12-13H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyPBVGQVOGRFNHNM-DLBZAZTESA-N
XLogP2.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,6R)-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 887366
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728
2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
N-[2-(2-methoxy-4-methylphenoxy)ethyl]cyclopropanecarboxamide
CID 113101778
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3,4-diol
CID 106672249
1-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379476
1-[2-(dimethylsulfamoylamino)ethoxy]-2-methoxy-4-methylbenzene
CID 113101851
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-3-methylpiperidine-1-carboxamide
CID 112975321
methyl 1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-3-carboxylate
CID 112730693

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea (CID 72920879) is 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is COc1cc(C)ccc1OCCN1C[C@@H](NC(=O)N(C)C)[C@H](C(C)C)C1.
What is the InChIKey of 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is PBVGQVOGRFNHNM-DLBZAZTESA-N. The full InChI is InChI=1S/C20H33N3O3/c1-14(2)16-12-23(13-17(16)21-20(24)22(4)5)9-10-26-18-8-7-15(3)11-19(18)25-6/h7-8,11,14,16-17H,9-10,12-13H2,1-6H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea?
3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 363.50 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-propan-2-ylpyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 72920879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).