1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea

C20H25N3O5 — CID 68968377

IUPAC1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)c(OC)c1
InChIInChI=1S/C20H25N3O5/c1-5-14(6-2)21-20(24)22-15-7-9-18(19(12-15)27-4)28-17-10-8-16(23(25)26)11-13(17)3/h7-12,14H,5-6H2,1-4H3,(H2,21,22,24)
InChIKeyZNIKWLYDFUWYKP-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.01
Rot. Bonds8

About 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea

1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea (PubChem CID 68968377) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea
PubChem CID68968377
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)c(OC)c1
InChIInChI=1S/C20H25N3O5/c1-5-14(6-2)21-20(24)22-15-7-9-18(19(12-15)27-4)28-17-10-8-16(23(25)26)11-13(17)3/h7-12,14H,5-6H2,1-4H3,(H2,21,22,24)
InChIKeyZNIKWLYDFUWYKP-UHFFFAOYSA-N
XLogP5.01
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
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

1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea
CID 69345061
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
1-(3,4-dimethylphenyl)-3-(1-hydroxybutan-2-yl)urea
CID 108894071
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3,4-dimethoxyphenyl)-2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)propanamide
CID 84572510
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8956878
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea (CID 68968377) is 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)c(OC)c1.
What is the InChIKey of 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea?
The InChIKey is ZNIKWLYDFUWYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-5-14(6-2)21-20(24)22-15-7-9-18(19(12-15)27-4)28-17-10-8-16(23(25)26)11-13(17)3/h7-12,14H,5-6H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea?
1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea has a molecular weight of 387.44 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea is sourced from PubChem (CID 68968377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).