3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

C21H27N3O3 — CID 113214800

IUPAC3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCOc1ccc(C2(CNC(=O)N(C)CCc3ccncc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-24(13-8-16-6-11-22-12-7-16)20(25)23-15-21(9-10-21)17-4-5-18(26-2)19(14-17)27-3/h4-7,11-12,14H,8-10,13,15H2,1-3H3,(H,23,25)
InChIKeyVIFCNGBOWPSAHO-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.01
Rot. Bonds8

About 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea

3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (PubChem CID 113214800) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
PubChem CID113214800
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
SMILESCOc1ccc(C2(CNC(=O)N(C)CCc3ccncc3)CC2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-24(13-8-16-6-11-22-12-7-16)20(25)23-15-21(9-10-21)17-4-5-18(26-2)19(14-17)27-3/h4-7,11-12,14H,8-10,13,15H2,1-3H3,(H,23,25)
InChIKeyVIFCNGBOWPSAHO-UHFFFAOYSA-N
XLogP3.01
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea with MolForge

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Related Compounds

1-[[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446462
3,4-dimethoxy-N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]benzamide
CID 99274260
N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-2-methylbenzamide
CID 113090881
3-fluoro-4-methoxy-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110761103
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
2-[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]acetic acid
CID 60914415
4-chloro-N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]benzamide
CID 110442796
N-(3,4-dimethoxyphenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026232
2-(N-acetyl-3,4-dimethoxyanilino)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 113174860
4-methoxy-N,2,5-trimethyl-N-(2-pyridin-4-ylethyl)benzamide
CID 110761596
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
6-(2-methoxy-5-methylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 109159231

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The IUPAC name of 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea (CID 113214800) is 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea.
What is the SMILES notation for 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The canonical SMILES for 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is COc1ccc(C2(CNC(=O)N(C)CCc3ccncc3)CC2)cc1OC.
What is the InChIKey of 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
The InChIKey is VIFCNGBOWPSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-24(13-8-16-6-11-22-12-7-16)20(25)23-15-21(9-10-21)17-4-5-18(26-2)19(14-17)27-3/h4-7,11-12,14H,8-10,13,15H2,1-3H3,(H,23,25).
What are the key properties of 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea?
3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea has a molecular weight of 369.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea is sourced from PubChem (CID 113214800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).