1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea

C14H20N4O3 — CID 39388369

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O3/c1-10-4-3-5-11(2)17(10)16-14(19)15-12-6-8-13(9-7-12)18(20)21/h6-11H,3-5H2,1-2H3,(H2,15,16,19)/t10-,11+
InChIKeyIWCMSWXSVQKXQV-PHIMTYICSA-N
MW292.34 g/mol
LogP2.89
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea (PubChem CID 39388369) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
PubChem CID39388369
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea
SMILESC[C@@H]1CCC[C@H](C)N1NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O3/c1-10-4-3-5-11(2)17(10)16-14(19)15-12-6-8-13(9-7-12)18(20)21/h6-11H,3-5H2,1-2H3,(H2,15,16,19)/t10-,11+
InChIKeyIWCMSWXSVQKXQV-PHIMTYICSA-N
XLogP2.89
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
2-[(2S)-2-methylpiperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8583375
2,6-dimethyl-N-[(4-nitrophenyl)methyl]piperidin-1-amine
CID 83006812
1-(3-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 71941783
1-(3-methylcyclopentyl)-3-(4-nitrophenyl)urea
CID 114552539
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
1-(2,6-dimethylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 6623844
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95242282
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95163140
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea (CID 39388369) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea is C[C@@H]1CCC[C@H](C)N1NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea?
The InChIKey is IWCMSWXSVQKXQV-PHIMTYICSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10-4-3-5-11(2)17(10)16-14(19)15-12-6-8-13(9-7-12)18(20)21/h6-11H,3-5H2,1-2H3,(H2,15,16,19)/t10-,11+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea has a molecular weight of 292.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 39388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).