[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea

C20H24N4O5 — CID 4314608

IUPAC[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
SMILESCC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=NNC(N)=O)cc1
InChIInChI=1S/C20H24N4O5/c1-20(2,3)15-4-7-17(8-5-15)28-10-11-29-18-9-6-16(24(26)27)12-14(18)13-22-23-19(21)25/h4-9,12-13H,10-11H2,1-3H3,(H3,21,23,25)
InChIKeyIAJSIDKNPCPFTE-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.35
Rot. Bonds8

About [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea

[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea (PubChem CID 4314608) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
PubChem CID4314608
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea
SMILESCC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=NNC(N)=O)cc1
InChIInChI=1S/C20H24N4O5/c1-20(2,3)15-4-7-17(8-5-15)28-10-11-29-18-9-6-16(24(26)27)12-14(18)13-22-23-19(21)25/h4-9,12-13H,10-11H2,1-3H3,(H3,21,23,25)
InChIKeyIAJSIDKNPCPFTE-UHFFFAOYSA-N
XLogP3.35
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]acetamide
CID 3748909
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
CID 168534308
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 4520791
2-(4-tert-butylphenyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126259033
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
N-[(E)-[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 5349322
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415

Frequently Asked Questions

What is the IUPAC name of [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea?
The IUPAC name of [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea (CID 4314608) is [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea.
What is the SMILES notation for [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea?
The canonical SMILES for [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea is CC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2C=NNC(N)=O)cc1.
What is the InChIKey of [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea?
The InChIKey is IAJSIDKNPCPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2,3)15-4-7-17(8-5-15)28-10-11-29-18-9-6-16(24(26)27)12-14(18)13-22-23-19(21)25/h4-9,12-13H,10-11H2,1-3H3,(H3,21,23,25).
What are the key properties of [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea?
[[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea has a molecular weight of 400.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2-(4-tert-butylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]urea is sourced from PubChem (CID 4314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).