1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

C17H26N4O3 — CID 111391363

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOCC1CC1
InChIInChI=1S/C17H26N4O3/c1-2-18-17(19-10-5-11-24-13-14-8-9-14)20-12-15-6-3-4-7-16(15)21(22)23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,18,19,20)
InChIKeyBHBIQRHEHZKGDG-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.47
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111391363) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111391363
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOCC1CC1
InChIInChI=1S/C17H26N4O3/c1-2-18-17(19-10-5-11-24-13-14-8-9-14)20-12-15-6-3-4-7-16(15)21(22)23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,18,19,20)
InChIKeyBHBIQRHEHZKGDG-UHFFFAOYSA-N
XLogP2.47
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
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-(4-ethoxybutyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111944365
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-[3-(cyclopropylmethoxy)propyl]-2-[[2-(diethylaminomethyl)phenyl]methyl]-3-ethylguanidine
CID 111390527
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111386992
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111390541
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392418
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111393334
1-[3-(cyclopropylmethoxy)propyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111390609

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine (CID 111391363) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is BHBIQRHEHZKGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-2-18-17(19-10-5-11-24-13-14-8-9-14)20-12-15-6-3-4-7-16(15)21(22)23/h3-4,6-7,14H,2,5,8-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 334.42 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-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111391363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).