1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea

C17H20BrN3O — CID 52543075

IUPAC1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrN3O/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22)
InChIKeyGAJQEDXQUYZLEC-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.10
Rot. Bonds6

About 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea

1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea (PubChem CID 52543075) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
PubChem CID52543075
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C17H20BrN3O/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22)
InChIKeyGAJQEDXQUYZLEC-UHFFFAOYSA-N
XLogP4.10
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60548052
3-(carbamoylamino)-N-[3-(N-methylanilino)propyl]benzamide
CID 37315817
2-(3-bromophenoxy)-N-[3-(N-methylanilino)propyl]acetamide
CID 8802905
N,N-diethyl-4-[3-(N-methylanilino)propylcarbamoylamino]benzamide
CID 52594655
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea
CID 52665262
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(3-bromophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
CID 3498030

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea (CID 52543075) is 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea is CN(CCCNC(=O)Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is GAJQEDXQUYZLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-21(16-9-3-2-4-10-16)12-6-11-19-17(22)20-15-8-5-7-14(18)13-15/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea?
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 362.27 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 52543075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).