1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea

C17H27N3O2 — CID 109389865

IUPAC1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESCCc1ccc(C(CO)NC(=O)NCC2CCCN2C)cc1
InChIInChI=1S/C17H27N3O2/c1-3-13-6-8-14(9-7-13)16(12-21)19-17(22)18-11-15-5-4-10-20(15)2/h6-9,15-16,21H,3-5,10-12H2,1-2H3,(H2,18,19,22)
InChIKeyPDZUXTCMHOBOSB-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.68
Rot. Bonds6

About 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea

1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea (PubChem CID 109389865) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
PubChem CID109389865
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESCCc1ccc(C(CO)NC(=O)NCC2CCCN2C)cc1
InChIInChI=1S/C17H27N3O2/c1-3-13-6-8-14(9-7-13)16(12-21)19-17(22)18-11-15-5-4-10-20(15)2/h6-9,15-16,21H,3-5,10-12H2,1-2H3,(H2,18,19,22)
InChIKeyPDZUXTCMHOBOSB-UHFFFAOYSA-N
XLogP1.68
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-(1-propylpiperidin-4-yl)urea
CID 109390055
N-(4-ethylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110857805
4-(chloromethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137648
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114005552
1-(cyclohexylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 108902838
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 103630194
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-(thiophen-2-ylmethyl)urea
CID 109379632
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106021134
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106026170
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021229
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114137834

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea (CID 109389865) is 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea is CCc1ccc(C(CO)NC(=O)NCC2CCCN2C)cc1.
What is the InChIKey of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The InChIKey is PDZUXTCMHOBOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-13-6-8-14(9-7-13)16(12-21)19-17(22)18-11-15-5-4-10-20(15)2/h6-9,15-16,21H,3-5,10-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea has a molecular weight of 305.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethylphenyl)-2-hydroxyethyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 109389865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).