3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea

C16H25N3O3 — CID 126453734

IUPAC3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea
SMILESCOc1ccc(CNC(=O)N(C)[C@H]2CCN(C)C2)c(OC)c1
InChIInChI=1S/C16H25N3O3/c1-18-8-7-13(11-18)19(2)16(20)17-10-12-5-6-14(21-3)9-15(12)22-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyQIPUAQOQWGHPBJ-ZDUSSCGKSA-N
MW307.39 g/mol
LogP1.55
Rot. Bonds5

About 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea

3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea (PubChem CID 126453734) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea
PubChem CID126453734
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea
SMILESCOc1ccc(CNC(=O)N(C)[C@H]2CCN(C)C2)c(OC)c1
InChIInChI=1S/C16H25N3O3/c1-18-8-7-13(11-18)19(2)16(20)17-10-12-5-6-14(21-3)9-15(12)22-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1
InChIKeyQIPUAQOQWGHPBJ-ZDUSSCGKSA-N
XLogP1.55
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea (CID 126453734) is 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea is COc1ccc(CNC(=O)N(C)[C@H]2CCN(C)C2)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea?
The InChIKey is QIPUAQOQWGHPBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-18-8-7-13(11-18)19(2)16(20)17-10-12-5-6-14(21-3)9-15(12)22-4/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea?
3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea has a molecular weight of 307.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methyl]-1-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 126453734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).