1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea

C16H20N4O — CID 47051665

IUPAC1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea
SMILESCc1ccc(CNC(=O)NCCNc2ccncc2)cc1
InChIInChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)12-20-16(21)19-11-10-18-15-6-8-17-9-7-15/h2-9H,10-12H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyGINILCONUCVTRC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.30
Rot. Bonds6

About 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea

1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea (PubChem CID 47051665) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea
PubChem CID47051665
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea
SMILESCc1ccc(CNC(=O)NCCNc2ccncc2)cc1
InChIInChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)12-20-16(21)19-11-10-18-15-6-8-17-9-7-15/h2-9H,10-12H2,1H3,(H,17,18)(H2,19,20,21)
InChIKeyGINILCONUCVTRC-UHFFFAOYSA-N
XLogP2.30
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea (CID 47051665) is 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea is Cc1ccc(CNC(=O)NCCNc2ccncc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea?
The InChIKey is GINILCONUCVTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)12-20-16(21)19-11-10-18-15-6-8-17-9-7-15/h2-9H,10-12H2,1H3,(H,17,18)(H2,19,20,21).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea?
1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea has a molecular weight of 284.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-[2-(pyridin-4-ylamino)ethyl]urea is sourced from PubChem (CID 47051665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).