1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

C22H28N4O4 — CID 14514743

IUPAC1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O4/c27-22(24-19-8-10-20(11-9-19)26(28)29)23-12-5-15-30-21-7-4-6-18(16-21)17-25-13-2-1-3-14-25/h4,6-11,16H,1-3,5,12-15,17H2,(H2,23,24,27)
InChIKeyCMMPYSSGZCXFRL-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.17
Rot. Bonds9

About 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea

1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (PubChem CID 14514743) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
PubChem CID14514743
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
SMILESO=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N4O4/c27-22(24-19-8-10-20(11-9-19)26(28)29)23-12-5-15-30-21-7-4-6-18(16-21)17-25-13-2-1-3-14-25/h4,6-11,16H,1-3,5,12-15,17H2,(H2,23,24,27)
InChIKeyCMMPYSSGZCXFRL-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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Related Compounds

N-[(3-methoxyphenyl)methyl]-4-phenylpiperazine-1-carboxamide
CID 9156648
N-[(3-methoxyphenyl)methyl]-4-(2-methylphenyl)piperazine-1-carboxamide
CID 9156673
N-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2861182
4-[[3-(4-methoxyphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 11553493
4-[(3-phenoxyphenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 11682511
4-[[3-(4-methylphenoxy)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 11704069
N-(4-Methoxyphenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14514731
N-(3-nitrophenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14514742
N-(4-Ethoxyphenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14514745
N-(3-Aminophenyl)-N'-[3-(3-piperidinomethylphenoxy)propyl]urea
CID 14883414
N-hydroxy-N-[(6-phenoxy-2H-chromen-3-yl)methyl]-N''-phenylurea
CID 14971292
4-(3-methylphenoxy)-N-[4-(1-piperidinyl)phenyl]butanamide
CID 1565313

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea (CID 14514743) is 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
The InChIKey is CMMPYSSGZCXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-22(24-19-8-10-20(11-9-19)26(28)29)23-12-5-15-30-21-7-4-6-18(16-21)17-25-13-2-1-3-14-25/h4,6-11,16H,1-3,5,12-15,17H2,(H2,23,24,27).
What are the key properties of 1-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea?
1-(4-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-(4-nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea is sourced from PubChem (CID 14514743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).