1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea

C20H23N3O2 — CID 95733924

IUPAC1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESC#Cc1cccc(NC(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)c1
InChIInChI=1S/C20H23N3O2/c1-3-16-7-6-8-17(13-16)22-20(24)21-14-18(23-11-4-5-12-23)19-10-9-15(2)25-19/h1,6-10,13,18H,4-5,11-12,14H2,2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyPBYSZPHEOTXPSZ-SFHVURJKSA-N
MW337.42 g/mol
LogP3.53
Rot. Bonds5

About 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea

1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 95733924) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID95733924
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea
SMILESC#Cc1cccc(NC(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)c1
InChIInChI=1S/C20H23N3O2/c1-3-16-7-6-8-17(13-16)22-20(24)21-14-18(23-11-4-5-12-23)19-10-9-15(2)25-19/h1,6-10,13,18H,4-5,11-12,14H2,2H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyPBYSZPHEOTXPSZ-SFHVURJKSA-N
XLogP3.53
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 30089001
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CID 86987253
1-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-phenylurea
CID 30089006
1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(3-sulfamoylphenyl)urea
CID 55684084
N'-[3-(dimethylcarbamoyl)phenyl]-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 86881160
1-(4-fluorophenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 30037330
N-[(2S)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834523
N-[(2R)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834521
1-(1,3-benzothiazol-6-yl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]urea
CID 97435153
(2R)-2-amino-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]propanamide;dihydrochloride
CID 119873740
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea (CID 95733924) is 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea is C#Cc1cccc(NC(=O)NC[C@@H](c2ccc(C)o2)N2CCCC2)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is PBYSZPHEOTXPSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-16-7-6-8-17(13-16)22-20(24)21-14-18(23-11-4-5-12-23)19-10-9-15(2)25-19/h1,6-10,13,18H,4-5,11-12,14H2,2H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea?
1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 337.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-3-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 95733924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).