2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine

C18H21N5O2 — CID 110981695

IUPAC2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1ccccn1
InChIInChI=1S/C18H21N5O2/c1-2-11-20-18(21-13-10-16-5-3-4-12-19-16)22-14-15-6-8-17(9-7-15)23(24)25/h2-9,12H,1,10-11,13-14H2,(H2,20,21,22)
InChIKeyQYLFQRVLYPKXCY-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.45
Rot. Bonds8

About 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine

2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 110981695) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID110981695
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1ccccn1
InChIInChI=1S/C18H21N5O2/c1-2-11-20-18(21-13-10-16-5-3-4-12-19-16)22-14-15-6-8-17(9-7-15)23(24)25/h2-9,12H,1,10-11,13-14H2,(H2,20,21,22)
InChIKeyQYLFQRVLYPKXCY-UHFFFAOYSA-N
XLogP2.45
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.45
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': 'isolated_alkene', '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-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111348980
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111248787
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111493940
1-[2-(methanesulfonamido)ethyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495071
1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969716
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221570
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111351650
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110958281
1-(3-methylbutan-2-yl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111001810

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine (CID 110981695) is 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine is C=CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCc1ccccn1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is QYLFQRVLYPKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-2-11-20-18(21-13-10-16-5-3-4-12-19-16)22-14-15-6-8-17(9-7-15)23(24)25/h2-9,12H,1,10-11,13-14H2,(H2,20,21,22).
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine?
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 339.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 110981695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).