1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine

C18H23N5O3 — CID 111493940

IUPAC1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C18H23N5O3/c1-26-12-4-11-20-18(22-14-16-5-2-3-10-19-16)21-13-15-6-8-17(9-7-15)23(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,20,21,22)
InChIKeyXOXCCWHXNMGFRJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.26
Rot. Bonds9

About 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine

1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111493940) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111493940
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1
InChIInChI=1S/C18H23N5O3/c1-26-12-4-11-20-18(22-14-16-5-2-3-10-19-16)21-13-15-6-8-17(9-7-15)23(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,20,21,22)
InChIKeyXOXCCWHXNMGFRJ-UHFFFAOYSA-N
XLogP2.26
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.26
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-(N-methylanilino)propyl]-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969716
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)guanidine
CID 75423261
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
2-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769994
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(2-pyridin-2-ylethyl)guanidine
CID 110981695
1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111841999
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine (CID 111493940) is 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCc1ccccn1.
What is the InChIKey of 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is XOXCCWHXNMGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-12-4-11-20-18(22-14-16-5-2-3-10-19-16)21-13-15-6-8-17(9-7-15)23(24)25/h2-3,5-10H,4,11-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine?
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 357.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111493940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).