1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine

C24H28N6O2 — CID 110969716

IUPAC1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCN(CCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H28N6O2/c1-29(22-9-3-2-4-10-22)17-7-16-26-24(28-19-21-8-5-6-15-25-21)27-18-20-11-13-23(14-12-20)30(31)32/h2-6,8-15H,7,16-19H2,1H3,(H2,26,27,28)
InChIKeyVZVKSYQIGOXQLC-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.75
Rot. Bonds10

About 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine

1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110969716) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110969716
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCN(CCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1)c1ccccc1
InChIInChI=1S/C24H28N6O2/c1-29(22-9-3-2-4-10-22)17-7-16-26-24(28-19-21-8-5-6-15-25-21)27-18-20-11-13-23(14-12-20)30(31)32/h2-6,8-15H,7,16-19H2,1H3,(H2,26,27,28)
InChIKeyVZVKSYQIGOXQLC-UHFFFAOYSA-N
XLogP3.75
TPSA95.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
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

1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111493940
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
1-ethyl-3-[4-(N-methylanilino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110967658
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194468
N-[3-(N-methylanilino)propyl]-2-(4-nitrophenoxy)acetamide
CID 9012111
1-ethyl-3-[3-(3-fluoro-N-methylanilino)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971402
1-butyl-2-[(4-nitrophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015127

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine (CID 110969716) is 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine is CN(CCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is VZVKSYQIGOXQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-29(22-9-3-2-4-10-22)17-7-16-26-24(28-19-21-8-5-6-15-25-21)27-18-20-11-13-23(14-12-20)30(31)32/h2-6,8-15H,7,16-19H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 432.53 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110969716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).