1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea

C18H27N3O4 — CID 142090604

IUPAC1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea
SMILESCC1CCCN1C(=O)CNC(=O)NCc1cccc(OCCCO)c1
InChIInChI=1S/C18H27N3O4/c1-14-5-3-8-21(14)17(23)13-20-18(24)19-12-15-6-2-7-16(11-15)25-10-4-9-22/h2,6-7,11,14,22H,3-5,8-10,12-13H2,1H3,(H2,19,20,24)
InChIKeyHLFRZUZZWDPEKX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.26
Rot. Bonds8

About 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea

1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea (PubChem CID 142090604) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea.

Molecular Properties

Compound Name1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea
PubChem CID142090604
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea
SMILESCC1CCCN1C(=O)CNC(=O)NCc1cccc(OCCCO)c1
InChIInChI=1S/C18H27N3O4/c1-14-5-3-8-21(14)17(23)13-20-18(24)19-12-15-6-2-7-16(11-15)25-10-4-9-22/h2,6-7,11,14,22H,3-5,8-10,12-13H2,1H3,(H2,19,20,24)
InChIKeyHLFRZUZZWDPEKX-UHFFFAOYSA-N
XLogP1.26
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-hydroxyhexoxy)phenyl]-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]acetamide
CID 142090709
2-[3-(methylaminomethyl)phenoxy]-1-(2-methylpiperidin-1-yl)ethanone
CID 106486108
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 46699945
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 67257573
3-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503
ethane;formamide;1-(2-methylpyrrolidin-1-yl)-5-phenoxypentan-1-one
CID 163226216
1-[(3-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110894196
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111211952
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-propoxyphenyl)methyl]acetamide
CID 72687729
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144724
3-iodo-N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 59282800

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea?
The IUPAC name of 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea (CID 142090604) is 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea.
What is the SMILES notation for 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea?
The canonical SMILES for 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea is CC1CCCN1C(=O)CNC(=O)NCc1cccc(OCCCO)c1.
What is the InChIKey of 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea?
The InChIKey is HLFRZUZZWDPEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-14-5-3-8-21(14)17(23)13-20-18(24)19-12-15-6-2-7-16(11-15)25-10-4-9-22/h2,6-7,11,14,22H,3-5,8-10,12-13H2,1H3,(H2,19,20,24).
What are the key properties of 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea?
1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea has a molecular weight of 349.43 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea is sourced from PubChem (CID 142090604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).