1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine

C19H30N4O3 — CID 109476896

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC1(CCO)CCCCC1
InChIInChI=1S/C19H30N4O3/c1-2-20-18(21-14-16-8-4-5-9-17(16)23(25)26)22-15-19(12-13-24)10-6-3-7-11-19/h4-5,8-9,24H,2-3,6-7,10-15H2,1H3,(H2,20,21,22)
InChIKeyGYUHHXZHWAUOPV-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.98
Rot. Bonds8

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 109476896) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID109476896
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC1(CCO)CCCCC1
InChIInChI=1S/C19H30N4O3/c1-2-20-18(21-14-16-8-4-5-9-17(16)23(25)26)22-15-19(12-13-24)10-6-3-7-11-19/h4-5,8-9,24H,2-3,6-7,10-15H2,1H3,(H2,20,21,22)
InChIKeyGYUHHXZHWAUOPV-UHFFFAOYSA-N
XLogP2.98
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 109477602
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415664
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477915
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-ethyl-3-(2-methylcyclopropyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961522
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109476609
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478236
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-(isoquinolin-1-ylmethyl)guanidine
CID 109476770
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 109477212

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine (CID 109476896) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is GYUHHXZHWAUOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-2-20-18(21-14-16-8-4-5-9-17(16)23(25)26)22-15-19(12-13-24)10-6-3-7-11-19/h4-5,8-9,24H,2-3,6-7,10-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 362.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 109476896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).