1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea

C16H16ClN3O5 — CID 108879805

IUPAC1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-10(25-13-6-3-11(17)4-7-13)18-16(21)19-14-8-5-12(20(22)23)9-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyORZDFERVTBVUDM-UHFFFAOYSA-N
MW365.77 g/mol
LogP3.80
Rot. Bonds6

About 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea

1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea (PubChem CID 108879805) has the molecular formula C16H16ClN3O5 and a molecular weight of 365.77 g/mol. Its IUPAC name is 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
PubChem CID108879805
Molecular FormulaC16H16ClN3O5
Molecular Weight365.77 g/mol
Exact Mass365.08
IUPAC Name1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)NC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O5/c1-10(25-13-6-3-11(17)4-7-13)18-16(21)19-14-8-5-12(20(22)23)9-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyORZDFERVTBVUDM-UHFFFAOYSA-N
XLogP3.80
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-nitrophenyl)-3-[1-(4-chlorophenoxy)ethyl]urea
CID 108879808
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7409517
(2S)-2-(4-chloro-2-nitrophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7990835
(2S)-2-(4-acetylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7763855
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea (CID 108879805) is 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)NC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
The InChIKey is ORZDFERVTBVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5/c1-10(25-13-6-3-11(17)4-7-13)18-16(21)19-14-8-5-12(20(22)23)9-15(14)24-2/h3-10H,1-2H3,(H2,18,19,21).
What are the key properties of 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea?
1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea has a molecular weight of 365.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenoxy)ethyl]-3-(2-methoxy-4-nitrophenyl)urea is sourced from PubChem (CID 108879805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).