1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

C16H26N4O3 — CID 111240543

IUPAC1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N4O3/c1-3-4-11-23-12-5-10-18-16(17-2)19-13-14-6-8-15(9-7-14)20(21)22/h6-9H,3-5,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyVGMDJHDGKAVHON-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.47
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111240543) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111240543
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H26N4O3/c1-3-4-11-23-12-5-10-18-16(17-2)19-13-14-6-8-15(9-7-14)20(21)22/h6-9H,3-5,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyVGMDJHDGKAVHON-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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111239711
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
1-(3-butoxypropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111239614
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 111240543) is 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is CCCCOCCCN/C(=N\C)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is VGMDJHDGKAVHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-3-4-11-23-12-5-10-18-16(17-2)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-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine 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-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111240543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).