1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea

C20H25N5O3 — CID 78786353

IUPAC1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-23-10-12-24(13-11-23)18-8-9-19(15(2)14-18)22-20(26)21-16-4-6-17(7-5-16)25(27)28/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,26)
InChIKeyJTHAYPCOBWITLT-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea

1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea (PubChem CID 78786353) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
PubChem CID78786353
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
SMILESCCN1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c2)CC1
InChIInChI=1S/C20H25N5O3/c1-3-23-10-12-24(13-11-23)18-8-9-19(15(2)14-18)22-20(26)21-16-4-6-17(7-5-16)25(27)28/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,26)
InChIKeyJTHAYPCOBWITLT-UHFFFAOYSA-N
XLogP3.69
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
CID 55570624
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 48741053
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55335619
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-5-nitropyridin-2-amine
CID 24623423
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(2-nitroanilino)propanamide
CID 55518112
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-4-(trifluoromethyl)benzamide
CID 34194003

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea (CID 78786353) is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea is CCN1CCN(c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea?
The InChIKey is JTHAYPCOBWITLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-3-23-10-12-24(13-11-23)18-8-9-19(15(2)14-18)22-20(26)21-16-4-6-17(7-5-16)25(27)28/h4-9,14H,3,10-13H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea?
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea has a molecular weight of 383.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 78786353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).