3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea

C18H20ClN3O5 — CID 86987291

IUPAC3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O5/c1-4-21(11-12-5-8-16(26-2)17(9-12)27-3)18(23)20-15-7-6-13(22(24)25)10-14(15)19/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyHTLDSHXDMSVGCG-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.32
Rot. Bonds7

About 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea

3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea (PubChem CID 86987291) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
PubChem CID86987291
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Name3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H20ClN3O5/c1-4-21(11-12-5-8-16(26-2)17(9-12)27-3)18(23)20-15-7-6-13(22(24)25)10-14(15)19/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyHTLDSHXDMSVGCG-UHFFFAOYSA-N
XLogP4.32
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
1-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-nitrophenyl)urea
CID 31682752
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
N-(2-chloro-4-nitrophenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2896964
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925442
(E)-N-[(2-chloro-4-nitrophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6232245
3-(4,5-dimethoxy-2-nitrophenyl)-1,1-diethylurea
CID 110445111
N-(2-chloro-4-nitrophenyl)-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 16959885
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55400060

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea?
The IUPAC name of 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea (CID 86987291) is 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea.
What is the SMILES notation for 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea?
The canonical SMILES for 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea is CCN(Cc1ccc(OC)c(OC)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea?
The InChIKey is HTLDSHXDMSVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-4-21(11-12-5-8-16(26-2)17(9-12)27-3)18(23)20-15-7-6-13(22(24)25)10-14(15)19/h5-10H,4,11H2,1-3H3,(H,20,23).
What are the key properties of 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea?
3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea has a molecular weight of 393.83 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-ethylurea is sourced from PubChem (CID 86987291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).