1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

C18H29N3O3 — CID 60568343

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)NCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H29N3O3/c1-4-8-21-9-7-15(13-21)12-20-18(22)19-11-14-5-6-16(23-2)17(10-14)24-3/h5-6,10,15H,4,7-9,11-13H2,1-3H3,(H2,19,20,22)
InChIKeyBFFCVJBSFPKNGX-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.23
Rot. Bonds8

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (PubChem CID 60568343) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
PubChem CID60568343
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)NCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C18H29N3O3/c1-4-8-21-9-7-15(13-21)12-20-18(22)19-11-14-5-6-16(23-2)17(10-14)24-3/h5-6,10,15H,4,7-9,11-13H2,1-3H3,(H2,19,20,22)
InChIKeyBFFCVJBSFPKNGX-UHFFFAOYSA-N
XLogP2.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111200757
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855833
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)acetamide
CID 4788921
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
N-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119127001
1-[(6-methoxynaphthalen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 51117985
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920106
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920373
1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126987
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea (CID 60568343) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is CCCN1CCC(CNC(=O)NCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The InChIKey is BFFCVJBSFPKNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-8-21-9-7-15(13-21)12-20-18(22)19-11-14-5-6-16(23-2)17(10-14)24-3/h5-6,10,15H,4,7-9,11-13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea has a molecular weight of 335.45 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 60568343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).