3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

C16H20N4O — CID 61342243

IUPAC3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)Cc2ccncc2)cc1
InChIInChI=1S/C16H20N4O/c1-12(17)14-3-5-15(6-4-14)19-16(21)20(2)11-13-7-9-18-10-8-13/h3-10,12H,11,17H2,1-2H3,(H,19,21)
InChIKeyPZNHTSDOTOAJAD-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.77
Rot. Bonds4

About 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea

3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (PubChem CID 61342243) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
PubChem CID61342243
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
SMILESCC(N)c1ccc(NC(=O)N(C)Cc2ccncc2)cc1
InChIInChI=1S/C16H20N4O/c1-12(17)14-3-5-15(6-4-14)19-16(21)20(2)11-13-7-9-18-10-8-13/h3-10,12H,11,17H2,1-2H3,(H,19,21)
InChIKeyPZNHTSDOTOAJAD-UHFFFAOYSA-N
XLogP2.77
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 61340772
3-[4-(1-aminoethyl)phenyl]-1-butyl-1-methylurea
CID 61340181
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-pentylurea
CID 61341488
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 86999519
3-[4-(1-aminoethyl)phenyl]-1,1-bis(2-hydroxyethyl)urea
CID 61341512
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-pyridin-2-ylurea
CID 61341441
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
2-[4-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]pyrazol-1-yl]acetic acid
CID 61201915
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 61341427
[4-[1-(1-pyridin-4-ylethylamino)ethyl]phenyl]urea
CID 43750014
3-[3-(2-methoxyethoxy)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 87010136

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea (CID 61342243) is 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is CC(N)c1ccc(NC(=O)N(C)Cc2ccncc2)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
The InChIKey is PZNHTSDOTOAJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12(17)14-3-5-15(6-4-14)19-16(21)20(2)11-13-7-9-18-10-8-13/h3-10,12H,11,17H2,1-2H3,(H,19,21).
What are the key properties of 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea?
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea has a molecular weight of 284.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 61342243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).