2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine

C14H22N4O3 — CID 111076413

IUPAC2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOc1ccc([N+](=O)[O-])cc1C/N=C(\N)NCCC(C)C
InChIInChI=1S/C14H22N4O3/c1-10(2)6-7-16-14(15)17-9-11-8-12(18(19)20)4-5-13(11)21-3/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16,17)
InChIKeyCCPDTEHQIIKBIQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.05
Rot. Bonds7

About 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111076413) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111076413
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCOc1ccc([N+](=O)[O-])cc1C/N=C(\N)NCCC(C)C
InChIInChI=1S/C14H22N4O3/c1-10(2)6-7-16-14(15)17-9-11-8-12(18(19)20)4-5-13(11)21-3/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16,17)
InChIKeyCCPDTEHQIIKBIQ-UHFFFAOYSA-N
XLogP2.05
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-2-[(2-methoxy-5-nitrophenyl)methyl]guanidine
CID 111076433
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-(2-methoxy-5-nitrophenoxy)-N-(3-methylbutyl)acetamide
CID 7931749
methyl 5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxybenzoate
CID 111063803
N-[5-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111094514
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
2-[(2-methoxy-5-nitrophenyl)methylamino]propanamide
CID 43329475
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721376
N-[2-(2-methoxy-5-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62548321
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
N-[(2-methoxy-5-nitrophenyl)methyl]-6-methylheptan-2-amine
CID 60677362
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111076413) is 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine is COc1ccc([N+](=O)[O-])cc1C/N=C(\N)NCCC(C)C.
What is the InChIKey of 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is CCPDTEHQIIKBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)6-7-16-14(15)17-9-11-8-12(18(19)20)4-5-13(11)21-3/h4-5,8,10H,6-7,9H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 294.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111076413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).