1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea

C20H27N3O — CID 86999519

IUPAC1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
SMILESCC(C)Cc1ccc(C(C)NC(=O)N(C)Cc2ccncc2)cc1
InChIInChI=1S/C20H27N3O/c1-15(2)13-17-5-7-19(8-6-17)16(3)22-20(24)23(4)14-18-9-11-21-12-10-18/h5-12,15-16H,13-14H2,1-4H3,(H,22,24)
InChIKeyNIHYCFPOHZYUQD-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.18
Rot. Bonds6

About 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea

1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 86999519) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID86999519
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
SMILESCC(C)Cc1ccc(C(C)NC(=O)N(C)Cc2ccncc2)cc1
InChIInChI=1S/C20H27N3O/c1-15(2)13-17-5-7-19(8-6-17)16(3)22-20(24)23(4)14-18-9-11-21-12-10-18/h5-12,15-16H,13-14H2,1-4H3,(H,22,24)
InChIKeyNIHYCFPOHZYUQD-UHFFFAOYSA-N
XLogP4.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-(3-imidazol-1-ylphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 95969130
1-benzyl-3-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-1-methylurea
CID 51928394
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 61342243
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122004708
3-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 131907822
3-[(1S)-1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 96565783
3-[1-(2-fluoro-6-methoxyphenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71867837
1-methyl-1-[(4-phenylphenyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 78871257
N-[1-[4-(2-methylpropyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 42997249
N-methyl-N-[[4-(2-methylpropyl)phenyl]methyl]-2-oxopropanamide
CID 115175745
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 115141371
N,N-dimethyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanamide
CID 60926719

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea (CID 86999519) is 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea is CC(C)Cc1ccc(C(C)NC(=O)N(C)Cc2ccncc2)cc1.
What is the InChIKey of 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is NIHYCFPOHZYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(2)13-17-5-7-19(8-6-17)16(3)22-20(24)23(4)14-18-9-11-21-12-10-18/h5-12,15-16H,13-14H2,1-4H3,(H,22,24).
What are the key properties of 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea?
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 325.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 86999519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).