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

C18H23N5O3 — CID 111181463

IUPAC1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1ccc(OC)cc1
InChIInChI=1S/C18H23N5O3/c1-19-18(22-13-14-7-9-15(26-2)10-8-14)21-12-11-20-16-5-3-4-6-17(16)23(24)25/h3-10,20H,11-13H2,1-2H3,(H2,19,21,22)
InChIKeyOGVDAXRMKIGGNF-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.38
Rot. Bonds8

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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111181463) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111181463
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1ccc(OC)cc1
InChIInChI=1S/C18H23N5O3/c1-19-18(22-13-14-7-9-15(26-2)10-8-14)21-12-11-20-16-5-3-4-6-17(16)23(24)25/h3-10,20H,11-13H2,1-2H3,(H2,19,21,22)
InChIKeyOGVDAXRMKIGGNF-UHFFFAOYSA-N
XLogP2.38
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.38
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-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111852290
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
2-(2,4-dimethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278952
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111850452

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111181463) is 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is OGVDAXRMKIGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-19-18(22-13-14-7-9-15(26-2)10-8-14)21-12-11-20-16-5-3-4-6-17(16)23(24)25/h3-10,20H,11-13H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine?
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 357.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111181463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).