1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine

C18H31N5O3 — CID 111716890

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H31N5O3/c1-5-26-17(14(2)3)10-11-21-18(19-4)22-13-12-20-15-8-6-7-9-16(15)23(24)25/h6-9,14,17,20H,5,10-13H2,1-4H3,(H2,19,21,22)
InChIKeyHXEMJXPSUQSHJR-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.62
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111716890) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111716890
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCOC(CCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H31N5O3/c1-5-26-17(14(2)3)10-11-21-18(19-4)22-13-12-20-15-8-6-7-9-16(15)23(24)25/h6-9,14,17,20H,5,10-13H2,1-4H3,(H2,19,21,22)
InChIKeyHXEMJXPSUQSHJR-UHFFFAOYSA-N
XLogP2.62
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
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

2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111716884
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852290
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111850452

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111716890) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is CCOC(CCN/C(=N\C)NCCNc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is HXEMJXPSUQSHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-5-26-17(14(2)3)10-11-21-18(19-4)22-13-12-20-15-8-6-7-9-16(15)23(24)25/h6-9,14,17,20H,5,10-13H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111716890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).