1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea

C17H21N3O2 — CID 86998973

IUPAC1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
SMILESCN(CCCOc1ccccc1)C(=O)NCc1ccncc1
InChIInChI=1S/C17H21N3O2/c1-20(12-5-13-22-16-6-3-2-4-7-16)17(21)19-14-15-8-10-18-11-9-15/h2-4,6-11H,5,12-14H2,1H3,(H,19,21)
InChIKeyTWGVQAOMMLCOLH-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.69
Rot. Bonds7

About 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea

1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 86998973) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
PubChem CID86998973
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea
SMILESCN(CCCOc1ccccc1)C(=O)NCc1ccncc1
InChIInChI=1S/C17H21N3O2/c1-20(12-5-13-22-16-6-3-2-4-7-16)17(21)19-14-15-8-10-18-11-9-15/h2-4,6-11H,5,12-14H2,1H3,(H,19,21)
InChIKeyTWGVQAOMMLCOLH-UHFFFAOYSA-N
XLogP2.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(4-methylphenyl)methyl]-1-(2-phenoxyethyl)urea
CID 27517654
N-methyl-N-(3-phenoxypropyl)-3-pyridin-4-ylpropanamide
CID 60508904
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
3-benzyl-1-[2-(4-formylphenoxy)ethyl]-1-methylurea
CID 10245009
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
N-methyl-3-phenoxy-N-(pyridin-4-ylmethyl)propanamide
CID 110724771
N-methyl-N-(3-phenoxypropyl)acetamide
CID 60757278
N-[2-[methyl(2-pyridin-4-ylethyl)amino]-2-oxoethyl]-3-phenoxypropanamide
CID 112993704
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
3-[(2-methoxyphenyl)methyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 38147914

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea (CID 86998973) is 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea is CN(CCCOc1ccccc1)C(=O)NCc1ccncc1.
What is the InChIKey of 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is TWGVQAOMMLCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20(12-5-13-22-16-6-3-2-4-7-16)17(21)19-14-15-8-10-18-11-9-15/h2-4,6-11H,5,12-14H2,1H3,(H,19,21).
What are the key properties of 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea?
1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 299.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-phenoxypropyl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 86998973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).