1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

C18H27N3O4 — CID 108891289

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCOc1ccc(CCNC(=O)NCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C18H27N3O4/c1-24-15-7-6-14(13-16(15)25-2)8-10-20-18(23)19-9-4-12-21-11-3-5-17(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H2,19,20,23)
InChIKeyXYFCUUZHPYLTHC-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.56
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (PubChem CID 108891289) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
PubChem CID108891289
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
SMILESCOc1ccc(CCNC(=O)NCCCN2CCCC2=O)cc1OC
InChIInChI=1S/C18H27N3O4/c1-24-15-7-6-14(13-16(15)25-2)8-10-20-18(23)19-9-4-12-21-11-3-5-17(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H2,19,20,23)
InChIKeyXYFCUUZHPYLTHC-UHFFFAOYSA-N
XLogP1.56
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052501
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146435
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(2,5-dimethoxyphenyl)-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 78822014
N'-(3-chloro-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 44902400
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
4-bromo-3,5-dimethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 36839856
N-[3-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]propyl]formamide
CID 108891394

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea (CID 108891289) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is COc1ccc(CCNC(=O)NCCCN2CCCC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
The InChIKey is XYFCUUZHPYLTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-24-15-7-6-14(13-16(15)25-2)8-10-20-18(23)19-9-4-12-21-11-3-5-17(21)22/h6-7,13H,3-5,8-12H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea has a molecular weight of 349.43 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea is sourced from PubChem (CID 108891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).