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

C18H31N5O3 — CID 111712777

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H31N5O3/c1-3-7-15(10-13-24)14-22-18(19-4-2)21-12-11-20-16-8-5-6-9-17(16)23(25)26/h5-6,8-9,15,20,24H,3-4,7,10-14H2,1-2H3,(H2,19,21,22)
InChIKeyRJJWPTSUIURJDA-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.36
Rot. Bonds12

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111712777) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111712777
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H31N5O3/c1-3-7-15(10-13-24)14-22-18(19-4-2)21-12-11-20-16-8-5-6-9-17(16)23(25)26/h5-6,8-9,15,20,24H,3-4,7,10-14H2,1-2H3,(H2,19,21,22)
InChIKeyRJJWPTSUIURJDA-UHFFFAOYSA-N
XLogP2.36
TPSA111.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.36
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-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 109477602
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111201994
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
1-ethyl-2-[2-(2-nitroanilino)ethyl]-3-prop-2-ynylguanidine
CID 136922113
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111712777) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is RJJWPTSUIURJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-3-7-15(10-13-24)14-22-18(19-4-2)21-12-11-20-16-8-5-6-9-17(16)23(25)26/h5-6,8-9,15,20,24H,3-4,7,10-14H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.36, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111712777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).