1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C22H28N4O4 — CID 14514742

IUPAC1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O4/c27-22(24-19-8-5-9-20(16-19)26(28)29)23-11-6-14-30-21-10-4-7-18(15-21)17-25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,23,24,27)
InChIKeyNCHFMUPYWCKMIZ-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.17
Rot. Bonds9

About 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514742) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514742
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H28N4O4/c27-22(24-19-8-5-9-20(16-19)26(28)29)23-11-6-14-30-21-10-4-7-18(15-21)17-25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,23,24,27)
InChIKeyNCHFMUPYWCKMIZ-UHFFFAOYSA-N
XLogP4.17
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514742) is 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is NCHFMUPYWCKMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-22(24-19-8-5-9-20(16-19)26(28)29)23-11-6-14-30-21-10-4-7-18(15-21)17-25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H2,23,24,27).
What are the key properties of 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea has a molecular weight of 412.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).