1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

C19H31N5O4 — CID 111764887

IUPAC1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1
InChIInChI=1S/C19H31N5O4/c1-16(23-9-12-28-13-10-23)14-21-19(20-8-3-11-27-2)22-15-17-4-6-18(7-5-17)24(25)26/h4-7,16H,3,8-15H2,1-2H3,(H2,20,21,22)
InChIKeyPGARUMJYGZFBJF-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.39
Rot. Bonds10

About 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine

1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111764887) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111764887
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
SMILESCOCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1
InChIInChI=1S/C19H31N5O4/c1-16(23-9-12-28-13-10-23)14-21-19(20-8-3-11-27-2)22-15-17-4-6-18(7-5-17)24(25)26/h4-7,16H,3,8-15H2,1-2H3,(H2,20,21,22)
InChIKeyPGARUMJYGZFBJF-UHFFFAOYSA-N
XLogP1.39
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
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-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-cyclopentyl-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111841258
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111767112
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111764841
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111776313

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine (CID 111764887) is 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)N1CCOCC1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is PGARUMJYGZFBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-16(23-9-12-28-13-10-23)14-21-19(20-8-3-11-27-2)22-15-17-4-6-18(7-5-17)24(25)26/h4-7,16H,3,8-15H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine?
1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 393.49 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111764887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).