1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea

C18H19N5O5 — CID 60570399

IUPAC1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N5O5/c24-18(19-13-4-2-1-3-5-13)20-14-8-10-21(11-9-14)16-7-6-15(22(25)26)12-17(16)23(27)28/h1-7,12,14H,8-11H2,(H2,19,20,24)
InChIKeyBDZFOXRVXQVXJF-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.29
Rot. Bonds5

About 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea

1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea (PubChem CID 60570399) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
PubChem CID60570399
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N5O5/c24-18(19-13-4-2-1-3-5-13)20-14-8-10-21(11-9-14)16-7-6-15(22(25)26)12-17(16)23(27)28/h1-7,12,14H,8-11H2,(H2,19,20,24)
InChIKeyBDZFOXRVXQVXJF-UHFFFAOYSA-N
XLogP3.29
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054409
1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054410
4-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 55502038
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
2-(4-benzylpiperidin-1-yl)-N-cyclopropyl-5-[(4-nitrophenyl)carbamoylamino]benzamide
CID 42757368
2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86947115
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea (CID 60570399) is 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea?
The InChIKey is BDZFOXRVXQVXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c24-18(19-13-4-2-1-3-5-13)20-14-8-10-21(11-9-14)16-7-6-15(22(25)26)12-17(16)23(27)28/h1-7,12,14H,8-11H2,(H2,19,20,24).
What are the key properties of 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea?
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea has a molecular weight of 385.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea is sourced from PubChem (CID 60570399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).