1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea

C16H19BrN4O — CID 112837810

IUPAC1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCc1ccc(NC(=O)NCCCNc2ccccn2)cc1Br
InChIInChI=1S/C16H19BrN4O/c1-12-6-7-13(11-14(12)17)21-16(22)20-10-4-9-19-15-5-2-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyJRBDROYYYAGSTM-UHFFFAOYSA-N
MW363.26 g/mol
LogP3.78
Rot. Bonds6

About 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea

1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 112837810) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID112837810
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCc1ccc(NC(=O)NCCCNc2ccccn2)cc1Br
InChIInChI=1S/C16H19BrN4O/c1-12-6-7-13(11-14(12)17)21-16(22)20-10-4-9-19-15-5-2-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyJRBDROYYYAGSTM-UHFFFAOYSA-N
XLogP3.78
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
1-(3-pyrazol-1-ylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 47048736
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-2-chlorobenzamide
CID 78874678
1-(3-anilinopropyl)-3-[3-(3-anilinopropylcarbamoylamino)-4-methylphenyl]urea
CID 51134080
N-(3-bromo-4-methylphenyl)-3-pyridin-2-ylpropanamide
CID 110389230
N-(3-bromo-4-methylphenyl)-5-(pyridin-2-ylmethylamino)pyrazine-2-carboxamide
CID 109283148
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
1-(3-aminopropyl)-3-pyridin-2-ylurea
CID 110492095
N-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethyl]-3-methoxybenzamide
CID 78874679
1-naphthalen-2-yl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064948

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea (CID 112837810) is 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea is Cc1ccc(NC(=O)NCCCNc2ccccn2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is JRBDROYYYAGSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-12-6-7-13(11-14(12)17)21-16(22)20-10-4-9-19-15-5-2-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea?
1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 363.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 112837810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).