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

C16H20N4O — CID 61340772

IUPAC3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCC(N)c1cccc(NC(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C16H20N4O/c1-12(17)14-6-3-7-15(9-14)19-16(21)20(2)11-13-5-4-8-18-10-13/h3-10,12H,11,17H2,1-2H3,(H,19,21)
InChIKeyNDAPRSOEZKICOM-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.77
Rot. Bonds4

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

3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 61340772) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
PubChem CID61340772
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCC(N)c1cccc(NC(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C16H20N4O/c1-12(17)14-6-3-7-15(9-14)19-16(21)20(2)11-13-5-4-8-18-10-13/h3-10,12H,11,17H2,1-2H3,(H,19,21)
InChIKeyNDAPRSOEZKICOM-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

3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(2-methylpropyl)urea
CID 61342222
3-[3-(1-aminoethyl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 61341691
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 61342243
N-[3-(1-aminoethyl)phenyl]pyridine-3-carboxamide
CID 16782541
1-[(3-fluorophenyl)methyl]-1-methyl-3-pyridin-3-ylurea
CID 17403084
5-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157620
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 61339685
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
1-[3-(1-hydroxyethyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61346078
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111102179
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea (CID 61340772) is 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea is CC(N)c1cccc(NC(=O)N(C)Cc2cccnc2)c1.
What is the InChIKey of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
The InChIKey is NDAPRSOEZKICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12(17)14-6-3-7-15(9-14)19-16(21)20(2)11-13-5-4-8-18-10-13/h3-10,12H,11,17H2,1-2H3,(H,19,21).
What are the key properties of 3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?
3-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-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-[3-(1-aminoethyl)phenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 61340772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).