2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine

C20H27N5O4 — CID 111201994

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-4-21-20(24-14-15-9-10-18(28-2)19(13-15)29-3)23-12-11-22-16-7-5-6-8-17(16)25(26)27/h5-10,13,22H,4,11-12,14H2,1-3H3,(H2,21,23,24)
InChIKeyRWUGRCVKLITSAG-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.78
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111201994) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111201994
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O4/c1-4-21-20(24-14-15-9-10-18(28-2)19(13-15)29-3)23-12-11-22-16-7-5-6-8-17(16)25(26)27/h5-10,13,22H,4,11-12,14H2,1-3H3,(H2,21,23,24)
InChIKeyRWUGRCVKLITSAG-UHFFFAOYSA-N
XLogP2.78
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111217125
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111845776
3-(3,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278604
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
3,4-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278136
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111201700

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111201994) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is RWUGRCVKLITSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-21-20(24-14-15-9-10-18(28-2)19(13-15)29-3)23-12-11-22-16-7-5-6-8-17(16)25(26)27/h5-10,13,22H,4,11-12,14H2,1-3H3,(H2,21,23,24).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 401.47 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111201994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).