1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea

C17H25N3O3 — CID 95155114

IUPAC1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea
SMILESCOCCN1CCC[C@H]1CNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C17H25N3O3/c1-13(21)14-5-3-6-15(11-14)19-17(22)18-12-16-7-4-8-20(16)9-10-23-2/h3,5-6,11,16H,4,7-10,12H2,1-2H3,(H2,18,19,22)/t16-/m0/s1
InChIKeyKTQPWIIWJXZDKM-INIZCTEOSA-N
MW319.40 g/mol
LogP2.12
Rot. Bonds7

About 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea

1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea (PubChem CID 95155114) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea
PubChem CID95155114
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea
SMILESCOCCN1CCC[C@H]1CNC(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C17H25N3O3/c1-13(21)14-5-3-6-15(11-14)19-17(22)18-12-16-7-4-8-20(16)9-10-23-2/h3,5-6,11,16H,4,7-10,12H2,1-2H3,(H2,18,19,22)/t16-/m0/s1
InChIKeyKTQPWIIWJXZDKM-INIZCTEOSA-N
XLogP2.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 95271489
3-[(1-benzylpyrrolidin-2-yl)methylcarbamoylamino]benzamide
CID 136525958
1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313
2-(3-fluorophenyl)-N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]acetamide
CID 95296221
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
3-[2-[(phenylcarbamoylamino)methyl]piperidin-1-yl]propanoic acid
CID 119123950
N-(3-acetylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110861048
2-amino-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 120596413
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
1-(3-acetylphenyl)-3-(4-methoxy-2,2-dimethylbutyl)urea
CID 104625314
3-[(1-benzylpiperidin-2-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381990
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-methoxyethyl)indole-6-carboxamide
CID 97266069

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea (CID 95155114) is 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea is COCCN1CCC[C@H]1CNC(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea?
The InChIKey is KTQPWIIWJXZDKM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(21)14-5-3-6-15(11-14)19-17(22)18-12-16-7-4-8-20(16)9-10-23-2/h3,5-6,11,16H,4,7-10,12H2,1-2H3,(H2,18,19,22)/t16-/m0/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea?
1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea has a molecular weight of 319.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 95155114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).