1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine

C16H26N4O3 — CID 111226947

IUPAC1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCOCC
InChIInChI=1S/C16H26N4O3/c1-3-10-17-16(18-11-5-12-23-4-2)19-13-14-6-8-15(9-7-14)20(21)22/h6-9H,3-5,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyNRNGPDQVJQKNNF-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.47
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine

1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine (PubChem CID 111226947) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
PubChem CID111226947
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
SMILESCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCOCC
InChIInChI=1S/C16H26N4O3/c1-3-10-17-16(18-11-5-12-23-4-2)19-13-14-6-8-15(9-7-14)20(21)22/h6-9H,3-5,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyNRNGPDQVJQKNNF-UHFFFAOYSA-N
XLogP2.47
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-(3-ethoxypropyl)-3-[(4-nitrophenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 136924091
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136707
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(3-ethoxypropyl)-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine
CID 111224265
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018652
1-(3-ethoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-nitrophenyl)methyl]guanidine
CID 111261721
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146163
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317852
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine (CID 111226947) is 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine is CCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine?
The InChIKey is NRNGPDQVJQKNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-10-17-16(18-11-5-12-23-4-2)19-13-14-6-8-15(9-7-14)20(21)22/h6-9H,3-5,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine?
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine has a molecular weight of 322.41 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine is sourced from PubChem (CID 111226947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).