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

C15H24N4O2 — CID 111763509

IUPAC2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h7-10H,3-6,11-12H2,1-2H3,(H2,16,17,18)
InChIKeyAKEHPXZNCHAPJP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.49
Rot. Bonds8

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

2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine (PubChem CID 111763509) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
PubChem CID111763509
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H24N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h7-10H,3-6,11-12H2,1-2H3,(H2,16,17,18)
InChIKeyAKEHPXZNCHAPJP-UHFFFAOYSA-N
XLogP2.49
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
1-ethyl-3-hexyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111161119
1-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111226947
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine (CID 111763509) is 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine is CCCN/C(=N\C)NCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine?
The InChIKey is AKEHPXZNCHAPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-3-11-17-15(16-2)18-12-5-4-6-13-7-9-14(10-8-13)19(20)21/h7-10H,3-6,11-12H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine?
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine has a molecular weight of 292.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine is sourced from PubChem (CID 111763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).