trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium

C16H25N4O3+ — CID 177446626

IUPACtrimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium
SMILESC[N+](C)(C)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O3/c1-20(2,3)15-10-5-4-9-14(15)18-16(21)17-12-7-6-8-13(11-12)19(22)23/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H-,17,18,21)/p+1/t14-,15-/m0/s1
InChIKeyCSLWGVOWCAJKGG-GJZGRUSLSA-O
MW321.40 g/mol
LogP2.73
Rot. Bonds4

About trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium

trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium (PubChem CID 177446626) has the molecular formula C16H25N4O3+ and a molecular weight of 321.40 g/mol. Its IUPAC name is trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium
PubChem CID177446626
Molecular FormulaC16H25N4O3+
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Nametrimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium
SMILESC[N+](C)(C)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N4O3/c1-20(2,3)15-10-5-4-9-14(15)18-16(21)17-12-7-6-8-13(11-12)19(22)23/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H-,17,18,21)/p+1/t14-,15-/m0/s1
InChIKeyCSLWGVOWCAJKGG-GJZGRUSLSA-O
XLogP2.73
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-piperidin-4-ylurea
CID 43167665
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
1-(3-nitrophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 95400189
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
[2-(methylamino)cyclohexyl] N-(3-nitrophenyl)carbamate
CID 102635463
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
4-[(3-nitrophenyl)carbamoylamino]cyclopent-2-ene-1-carboxylic acid
CID 79193448

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium?
The IUPAC name of trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium (CID 177446626) is trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium.
What is the SMILES notation for trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium?
The canonical SMILES for trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium is C[N+](C)(C)[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium?
The InChIKey is CSLWGVOWCAJKGG-GJZGRUSLSA-O. The full InChI is InChI=1S/C16H24N4O3/c1-20(2,3)15-10-5-4-9-14(15)18-16(21)17-12-7-6-8-13(11-12)19(22)23/h6-8,11,14-15H,4-5,9-10H2,1-3H3,(H-,17,18,21)/p+1/t14-,15-/m0/s1.
What are the key properties of trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium?
trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium has a molecular weight of 321.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(1S,2S)-2-[(3-nitrophenyl)carbamoylamino]cyclohexyl]azanium is sourced from PubChem (CID 177446626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).