1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea

C18H22N4O4 — CID 69345061

IUPAC1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea
SMILESCCN(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H22N4O4/c1-4-21(5-2)20-18(23)19-14-6-9-16(10-7-14)26-17-11-8-15(22(24)25)12-13(17)3/h6-12H,4-5H2,1-3H3,(H2,19,20,23)
InChIKeyCZSWKDHZJOTESA-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.07
Rot. Bonds7

About 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea

1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea (PubChem CID 69345061) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea
PubChem CID69345061
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea
SMILESCCN(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C18H22N4O4/c1-4-21(5-2)20-18(23)19-14-6-9-16(10-7-14)26-17-11-8-15(22(24)25)12-13(17)3/h6-12H,4-5H2,1-3H3,(H2,19,20,23)
InChIKeyCZSWKDHZJOTESA-UHFFFAOYSA-N
XLogP4.07
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.07
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

[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
1-[3-methoxy-4-(2-methyl-4-nitrophenoxy)phenyl]-3-pentan-3-ylurea
CID 68968377
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
[5-(2-methyl-4-nitrophenoxy)-2-pyridinyl]methanol
CID 69259295
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea?
The IUPAC name of 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea (CID 69345061) is 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea.
What is the SMILES notation for 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea?
The canonical SMILES for 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea is CCN(CC)NC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea?
The InChIKey is CZSWKDHZJOTESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-21(5-2)20-18(23)19-14-6-9-16(10-7-14)26-17-11-8-15(22(24)25)12-13(17)3/h6-12H,4-5H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea?
1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea has a molecular weight of 358.40 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea is sourced from PubChem (CID 69345061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).