1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea

C16H20N4O — CID 63309337

IUPAC1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccnc1CNC(=O)Nc1cccc(C(C)N)c1
InChIInChI=1S/C16H20N4O/c1-11-5-4-8-18-15(11)10-19-16(21)20-14-7-3-6-13(9-14)12(2)17/h3-9,12H,10,17H2,1-2H3,(H2,19,20,21)
InChIKeyTZWSHOLDEGTTFS-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.73
Rot. Bonds4

About 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea

1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea (PubChem CID 63309337) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
PubChem CID63309337
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea
SMILESCc1cccnc1CNC(=O)Nc1cccc(C(C)N)c1
InChIInChI=1S/C16H20N4O/c1-11-5-4-8-18-15(11)10-19-16(21)20-14-7-3-6-13(9-14)12(2)17/h3-9,12H,10,17H2,1-2H3,(H2,19,20,21)
InChIKeyTZWSHOLDEGTTFS-UHFFFAOYSA-N
XLogP2.73
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
2-[[3-(1-aminoethyl)phenyl]carbamoylamino]-N-propan-2-ylacetamide
CID 61341683
1-[3-(1-aminoethyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 61342211
N-[(3-methyl-2-pyridinyl)methyl]-3-propan-2-ylaniline
CID 112650045
1-[3-(1-aminoethyl)phenyl]-3-(2-methoxyethyl)urea
CID 61340896
1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
CID 83147014
N-[3-(1-aminoethyl)phenyl]pyridine-2-carboxamide
CID 16785087
1-(1-hydroxypropan-2-yl)-3-[(3-methyl-2-pyridinyl)methyl]urea
CID 111104369
methyl 3-[[3-(1-aminoethyl)phenyl]carbamoylamino]propanoate
CID 61341694
1-[3-(1-aminoethyl)phenyl]-3-(2-methylsulfonylethyl)urea
CID 61340525
N-[4-[(1R)-1-[(3-methyl-2-pyridinyl)methylcarbamoylamino]ethyl]phenyl]propanamide
CID 95312229

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea (CID 63309337) is 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea is Cc1cccnc1CNC(=O)Nc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?
The InChIKey is TZWSHOLDEGTTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-11-5-4-8-18-15(11)10-19-16(21)20-14-7-3-6-13(9-14)12(2)17/h3-9,12H,10,17H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea?
1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea has a molecular weight of 284.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-[(3-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 63309337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).