1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea

C22H30N6O4 — CID 174500763

IUPAC1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1)C1CCN(CC(C)(C)N)CC1
InChIInChI=1S/C22H30N6O4/c1-22(2,23)15-27-12-9-16(10-13-27)26(3)21(29)25-20-14-19(8-11-24-20)32-18-6-4-17(5-7-18)28(30)31/h4-8,11,14,16H,9-10,12-13,15,23H2,1-3H3,(H,24,25,29)
InChIKeyQUXMKQKCXXTQFG-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.45
Rot. Bonds7

About 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea

1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea (PubChem CID 174500763) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea
PubChem CID174500763
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1)C1CCN(CC(C)(C)N)CC1
InChIInChI=1S/C22H30N6O4/c1-22(2,23)15-27-12-9-16(10-13-27)26(3)21(29)25-20-14-19(8-11-24-20)32-18-6-4-17(5-7-18)28(30)31/h4-8,11,14,16H,9-10,12-13,15,23H2,1-3H3,(H,24,25,29)
InChIKeyQUXMKQKCXXTQFG-UHFFFAOYSA-N
XLogP3.45
TPSA126.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
CID 23153320
tert-butyl N-[4-(4-nitrophenoxy)-2-pyridinyl]carbamate;ethane
CID 123844996
1-N'-[4-[[2-[[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-methylcarbamoyl]amino]-4-pyridinyl]oxy]-2-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68687620
N-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 89363606
1-N'-benzyl-1-N'-[2-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 68687531
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87651816
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 86602173
N,N-dimethyl-N'-[4-(4-nitrophenoxy)-2-pyridinyl]methanimidamide
CID 166539493
1-(1-methylpiperidin-4-yl)-3-[6-(4-nitrophenoxy)pyrimidin-4-yl]urea
CID 174514848
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
N-[4-[3-fluoro-4-(methylaminomethylamino)phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 134409049

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea?
The IUPAC name of 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea (CID 174500763) is 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea.
What is the SMILES notation for 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea?
The canonical SMILES for 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea is CN(C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ccn1)C1CCN(CC(C)(C)N)CC1.
What is the InChIKey of 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea?
The InChIKey is QUXMKQKCXXTQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-22(2,23)15-27-12-9-16(10-13-27)26(3)21(29)25-20-14-19(8-11-24-20)32-18-6-4-17(5-7-18)28(30)31/h4-8,11,14,16H,9-10,12-13,15,23H2,1-3H3,(H,24,25,29).
What are the key properties of 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea?
1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea has a molecular weight of 442.52 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea is sourced from PubChem (CID 174500763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).