1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea

C19H27N5O4 — CID 167430480

IUPAC1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea
SMILESCN1CCN([C@@H]2CCCC[C@H]2NC(=O)NCc2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C19H27N5O4/c1-22-10-11-23(18(25)13-22)17-5-3-2-4-16(17)21-19(26)20-12-14-6-8-15(9-7-14)24(27)28/h6-9,16-17H,2-5,10-13H2,1H3,(H2,20,21,26)/t16-,17-/m1/s1
InChIKeyVFSAWGAVGSZOJI-IAGOWNOFSA-N
MW389.46 g/mol
LogP1.48
Rot. Bonds5

About 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea

1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea (PubChem CID 167430480) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea
PubChem CID167430480
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea
SMILESCN1CCN([C@@H]2CCCC[C@H]2NC(=O)NCc2ccc([N+](=O)[O-])cc2)C(=O)C1
InChIInChI=1S/C19H27N5O4/c1-22-10-11-23(18(25)13-22)17-5-3-2-4-16(17)21-19(26)20-12-14-6-8-15(9-7-14)24(27)28/h6-9,16-17H,2-5,10-13H2,1H3,(H2,20,21,26)/t16-,17-/m1/s1
InChIKeyVFSAWGAVGSZOJI-IAGOWNOFSA-N
XLogP1.48
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.48
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

(2R)-1-[(4-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923280
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
CID 94869816
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418
1-[2-(hydroxymethyl)cyclohexyl]-3-[2-(4-nitrophenyl)ethyl]urea
CID 75424039
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
2-cyclopentyl-N-[(4-nitrophenyl)methyl]acetamide
CID 47312023
1-[(4-chlorophenyl)methyl]-3-(2-methylcyclohexyl)urea
CID 47133576
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
1-(2-hydroxycyclohexyl)-3-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]urea
CID 111109596
1-benzyl-3-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]urea
CID 51896521
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
(2S)-2-ethyl-2-methyl-N-[(4-nitrophenyl)methyl]morpholine-4-carboxamide
CID 99857598

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea?
The IUPAC name of 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea (CID 167430480) is 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea is CN1CCN([C@@H]2CCCC[C@H]2NC(=O)NCc2ccc([N+](=O)[O-])cc2)C(=O)C1.
What is the InChIKey of 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea?
The InChIKey is VFSAWGAVGSZOJI-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-22-10-11-23(18(25)13-22)17-5-3-2-4-16(17)21-19(26)20-12-14-6-8-15(9-7-14)24(27)28/h6-9,16-17H,2-5,10-13H2,1H3,(H2,20,21,26)/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea?
1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea has a molecular weight of 389.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(4-methyl-2-oxopiperazin-1-yl)cyclohexyl]-3-[(4-nitrophenyl)methyl]urea is sourced from PubChem (CID 167430480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).