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

C20H33N5O3 — CID 109477602

IUPAC1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O3/c1-2-21-19(24-16-20(12-15-26)10-6-3-7-11-20)23-14-13-22-17-8-4-5-9-18(17)25(27)28/h4-5,8-9,22,26H,2-3,6-7,10-16H2,1H3,(H2,21,23,24)
InChIKeyIEXODQAYCUSCMD-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.89
Rot. Bonds10

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

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 109477602) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID109477602
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H33N5O3/c1-2-21-19(24-16-20(12-15-26)10-6-3-7-11-20)23-14-13-22-17-8-4-5-9-18(17)25(27)28/h4-5,8-9,22,26H,2-3,6-7,10-16H2,1H3,(H2,21,23,24)
InChIKeyIEXODQAYCUSCMD-UHFFFAOYSA-N
XLogP2.89
TPSA111.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 109476896
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111712777
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477065
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (CID 109477602) is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is IEXODQAYCUSCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-2-21-19(24-16-20(12-15-26)10-6-3-7-11-20)23-14-13-22-17-8-4-5-9-18(17)25(27)28/h4-5,8-9,22,26H,2-3,6-7,10-16H2,1H3,(H2,21,23,24).
What are the key properties of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 391.52 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 109477602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).