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

C19H24N4O3 — CID 111417801

IUPAC1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-2-20-19(21-13-8-14-26-17-10-4-3-5-11-17)22-15-16-9-6-7-12-18(16)23(24)25/h3-7,9-12H,2,8,13-15H2,1H3,(H2,20,21,22)
InChIKeyKKNUONXAKLHSPT-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.12
Rot. Bonds9

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

1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine (PubChem CID 111417801) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
PubChem CID111417801
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1
InChIInChI=1S/C19H24N4O3/c1-2-20-19(21-13-8-14-26-17-10-4-3-5-11-17)22-15-16-9-6-7-12-18(16)23(24)25/h3-7,9-12H,2,8,13-15H2,1H3,(H2,20,21,22)
InChIKeyKKNUONXAKLHSPT-UHFFFAOYSA-N
XLogP3.12
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.12
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-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111391363
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111691534
1-ethyl-3-(3-methylbutyl)-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 110978402
1-ethyl-3-(3-methoxypropyl)-2-[[2-(phenoxymethyl)phenyl]methyl]guanidine
CID 110975691
1-(cyclopropylmethyl)-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867467
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111196154
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111246976
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111386992
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111228832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine (CID 111417801) is 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine?
The InChIKey is KKNUONXAKLHSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-2-20-19(21-13-8-14-26-17-10-4-3-5-11-17)22-15-16-9-6-7-12-18(16)23(24)25/h3-7,9-12H,2,8,13-15H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine?
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine has a molecular weight of 356.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).