1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea

C21H27N3O3 — CID 133119276

IUPAC1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2ccccc2Oc2cccc(C)c2)[C@H](OC)C1
InChIInChI=1S/C21H27N3O3/c1-4-24-13-18(20(14-24)26-3)23-21(25)22-17-10-5-6-11-19(17)27-16-9-7-8-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H2,22,23,25)/t18-,20-/m1/s1
InChIKeyOREDLWKPUKDKTB-UYAOXDASSA-N
MW369.47 g/mol
LogP3.63
Rot. Bonds6

About 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea

1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea (PubChem CID 133119276) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea
PubChem CID133119276
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea
SMILESCCN1C[C@@H](NC(=O)Nc2ccccc2Oc2cccc(C)c2)[C@H](OC)C1
InChIInChI=1S/C21H27N3O3/c1-4-24-13-18(20(14-24)26-3)23-21(25)22-17-10-5-6-11-19(17)27-16-9-7-8-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H2,22,23,25)/t18-,20-/m1/s1
InChIKeyOREDLWKPUKDKTB-UYAOXDASSA-N
XLogP3.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea?
The IUPAC name of 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea (CID 133119276) is 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea.
What is the SMILES notation for 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea?
The canonical SMILES for 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea is CCN1C[C@@H](NC(=O)Nc2ccccc2Oc2cccc(C)c2)[C@H](OC)C1.
What is the InChIKey of 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea?
The InChIKey is OREDLWKPUKDKTB-UYAOXDASSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-24-13-18(20(14-24)26-3)23-21(25)22-17-10-5-6-11-19(17)27-16-9-7-8-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H2,22,23,25)/t18-,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea?
1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea has a molecular weight of 369.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-ethyl-4-methoxypyrrolidin-3-yl]-3-[2-(3-methylphenoxy)phenyl]urea is sourced from PubChem (CID 133119276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).