1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea

C21H27N3O4 — CID 133136689

IUPAC1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea
SMILESCCO[C@@H]1CN(C)C[C@H]1NC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIInChI=1S/C21H27N3O4/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-15-8-10-16(11-9-15)28-18-7-5-6-17(12-18)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m1/s1
InChIKeyAGGVRNMEJMPZKE-WOJBJXKFSA-N
MW385.46 g/mol
LogP3.33
Rot. Bonds7

About 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea

1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea (PubChem CID 133136689) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea
PubChem CID133136689
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea
SMILESCCO[C@@H]1CN(C)C[C@H]1NC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1
InChIInChI=1S/C21H27N3O4/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-15-8-10-16(11-9-15)28-18-7-5-6-17(12-18)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m1/s1
InChIKeyAGGVRNMEJMPZKE-WOJBJXKFSA-N
XLogP3.33
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxy-1-methylpyrrolidin-3-yl)-3-[4-(3-methoxyphenoxy)phenyl]urea
CID 156608663
2,6-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 91783951
[(3S,4S)-4-[(4-methoxyphenyl)carbamoylamino]pyrrolidin-3-yl] 3-phenoxybenzoate
CID 142726372
(1S,5R)-6-[(dimethylamino)methyl]-N-[4-(3-methoxyphenoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72930401
1-(4-ethoxy-1-methylpyrrolidin-3-yl)-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 123793076
N-[4-(3-methoxyphenoxy)phenyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136534290
[4-(3-methoxyphenoxy)phenyl]thiourea
CID 169356411
[(2R)-1-[4-(3-methoxyphenoxy)anilino]-1-oxopropan-2-yl]carbamic acid
CID 118588187
(3R)-N-[4-(3-methoxyphenoxy)phenyl]pyrrolidine-3-carboxamide
CID 124687466
1-[2-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 103709893
1-[(3S,4R)-4-ethoxyoxolan-3-yl]-3-(3-methoxy-4-methylphenyl)urea
CID 118778137
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea?
The IUPAC name of 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea (CID 133136689) is 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea.
What is the SMILES notation for 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea?
The canonical SMILES for 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea is CCO[C@@H]1CN(C)C[C@H]1NC(=O)Nc1ccc(Oc2cccc(OC)c2)cc1.
What is the InChIKey of 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea?
The InChIKey is AGGVRNMEJMPZKE-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-15-8-10-16(11-9-15)28-18-7-5-6-17(12-18)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea?
1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea has a molecular weight of 385.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-[4-(3-methoxyphenoxy)phenyl]urea is sourced from PubChem (CID 133136689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).