1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea

C19H23N5O3 — CID 133397048

IUPAC1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
SMILESCc1cnc(N2CCCCC2CNC(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3/c1-14-11-17(24(26)27)18(20-12-14)23-10-6-5-9-16(23)13-21-19(25)22-15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyDXGJFCMMYLFMBN-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.48
Rot. Bonds5

About 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea

1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea (PubChem CID 133397048) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
PubChem CID133397048
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
SMILESCc1cnc(N2CCCCC2CNC(=O)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N5O3/c1-14-11-17(24(26)27)18(20-12-14)23-10-6-5-9-16(23)13-21-19(25)22-15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyDXGJFCMMYLFMBN-UHFFFAOYSA-N
XLogP3.48
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
CID 133396975
[(2S)-1-(5-chloro-3-nitro-2-pyridinyl)piperidin-2-yl]methylurea
CID 97101938
3-[1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 66279191
N-[[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]benzamide
CID 133342411
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-5-nitropyridine-3-carboxylic acid
CID 81438512
1-phenyl-3-[(1-pyrido[2,3-b]pyrazin-6-ylpiperidin-2-yl)methyl]urea
CID 133397025
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
1-[[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-2-yl]methyl]-3-phenylurea
CID 133397011
1-[5-(2-ethylpiperidin-1-yl)-2-pyridinyl]-3-phenylurea
CID 113030715
2-[(2S)-1-(5-methyl-3-nitro-2-pyridinyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 97223892
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea (CID 133397048) is 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea is Cc1cnc(N2CCCCC2CNC(=O)Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea?
The InChIKey is DXGJFCMMYLFMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-14-11-17(24(26)27)18(20-12-14)23-10-6-5-9-16(23)13-21-19(25)22-15-7-3-2-4-8-15/h2-4,7-8,11-12,16H,5-6,9-10,13H2,1H3,(H2,21,22,25).
What are the key properties of 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea?
1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea has a molecular weight of 369.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(5-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 133397048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).