1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine

C19H25N5O3 — CID 111217125

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O3/c1-3-20-19(23-14-15-8-4-7-11-18(15)27-2)22-13-12-21-16-9-5-6-10-17(16)24(25)26/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23)
InChIKeyOQRKMHWCBIBVAE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.77
Rot. Bonds9

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111217125) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111217125
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N5O3/c1-3-20-19(23-14-15-8-4-7-11-18(15)27-2)22-13-12-21-16-9-5-6-10-17(16)24(25)26/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23)
InChIKeyOQRKMHWCBIBVAE-UHFFFAOYSA-N
XLogP2.77
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111201994
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111216540
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-propylguanidine;hydroiodide
CID 111227314
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852256
2-butyl-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111150068
1-ethyl-3-[2-(2-nitroanilino)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968758
1-ethyl-2-(furan-2-ylmethyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110937696
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111592567
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111845776
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111217125) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is OQRKMHWCBIBVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-3-20-19(23-14-15-8-4-7-11-18(15)27-2)22-13-12-21-16-9-5-6-10-17(16)24(25)26/h4-11,21H,3,12-14H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 371.44 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111217125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).