1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

C18H20ClN3O4 — CID 108881637

IUPAC1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-5-3-6-13(2)17(12)26-10-4-9-20-18(23)21-16-11-14(22(24)25)7-8-15(16)19/h3,5-8,11H,4,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyNBGYUWWNGHHVKU-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.46
Rot. Bonds7

About 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (PubChem CID 108881637) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
PubChem CID108881637
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-5-3-6-13(2)17(12)26-10-4-9-20-18(23)21-16-11-14(22(24)25)7-8-15(16)19/h3,5-8,11H,4,9-10H2,1-2H3,(H2,20,21,23)
InChIKeyNBGYUWWNGHHVKU-UHFFFAOYSA-N
XLogP4.46
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)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

tert-butyl N-[2-[(2-chloro-5-nitrophenyl)carbamoylamino]ethyl]carbamate
CID 108864398
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
1-(2-chloro-5-nitrophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901382
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19488613
1-(4-chloro-2-methylphenyl)-3-[2-(2,6-dimethylphenoxy)ethyl]urea
CID 112973357
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(2,5-dichlorophenyl)-3-(2-methyl-5-nitrophenyl)urea
CID 5122789
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108881813
4-[(2-methyl-5-nitrophenyl)carbamoylamino]butanoic acid
CID 122073503
3-(2,6-dimethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 52696119
1-(2-chloro-5-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655175

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (CID 108881637) is 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea is Cc1cccc(C)c1OCCCNC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The InChIKey is NBGYUWWNGHHVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-5-3-6-13(2)17(12)26-10-4-9-20-18(23)21-16-11-14(22(24)25)7-8-15(16)19/h3,5-8,11H,4,9-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea has a molecular weight of 377.83 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea is sourced from PubChem (CID 108881637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).