1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea

C23H31FN6O4 — CID 23153320

IUPAC1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
SMILESCN(C)CCCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C23H31FN6O4/c1-27(2)11-4-12-29-13-8-17(9-14-29)28(3)23(31)26-22-16-19(7-10-25-22)34-21-6-5-18(30(32)33)15-20(21)24/h5-7,10,15-17H,4,8-9,11-14H2,1-3H3,(H,25,26,31)
InChIKeyJTQOTFOQYVOIPX-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.80
Rot. Bonds9

About 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea

1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea (PubChem CID 23153320) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
PubChem CID23153320
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Name1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea
SMILESCN(C)CCCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1
InChIInChI=1S/C23H31FN6O4/c1-27(2)11-4-12-29-13-8-17(9-14-29)28(3)23(31)26-22-16-19(7-10-25-22)34-21-6-5-18(30(32)33)15-20(21)24/h5-7,10,15-17H,4,8-9,11-14H2,1-3H3,(H,25,26,31)
InChIKeyJTQOTFOQYVOIPX-UHFFFAOYSA-N
XLogP3.80
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
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'}

Analyze 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea 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-amino-2-methylpropyl)piperidin-4-yl]-1-methyl-3-[4-(4-nitrophenoxy)-2-pyridinyl]urea
CID 174500763
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 86602173
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 23153163
N-[[3-fluoro-4-[[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-4-pyridinyl]oxy]phenyl]carbamothioyl]acetamide
CID 87651816
3-[6-(4-amino-2-fluorophenoxy)pyrimidin-4-yl]-1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-1-methylurea
CID 23153028
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-N-methylcyclopropanecarboxamide
CID 90020028
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
3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
CID 23153022
2-methoxy-N-[4-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]acetamide
CID 70921732
1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
CID 23153258
3-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-1,1-dimethylurea
CID 23153283

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The IUPAC name of 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea (CID 23153320) is 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The canonical SMILES for 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea is CN(C)CCCN1CCC(N(C)C(=O)Nc2cc(Oc3ccc([N+](=O)[O-])cc3F)ccn2)CC1.
What is the InChIKey of 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
The InChIKey is JTQOTFOQYVOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-27(2)11-4-12-29-13-8-17(9-14-29)28(3)23(31)26-22-16-19(7-10-25-22)34-21-6-5-18(30(32)33)15-20(21)24/h5-7,10,15-17H,4,8-9,11-14H2,1-3H3,(H,25,26,31).
What are the key properties of 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea?
1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea has a molecular weight of 474.54 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-3-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 23153320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).