1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C20H34IN5O3 — CID 111776313

IUPAC1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H33N5O3.HI/c1-16(2)13-21-19(22-14-17-5-7-18(8-6-17)25(26)27)23-15-20(3,4)24-9-11-28-12-10-24;/h5-8,16H,9-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyDKGLPNNUAYVGBZ-UHFFFAOYSA-N
MW519.43 g/mol
LogP3.01
Rot. Bonds8

About 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111776313) has the molecular formula C20H34IN5O3 and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111776313
Molecular FormulaC20H34IN5O3
Molecular Weight519.43 g/mol
Exact Mass519.17
IUPAC Name1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H33N5O3.HI/c1-16(2)13-21-19(22-14-17-5-7-18(8-6-17)25(26)27)23-15-20(3,4)24-9-11-28-12-10-24;/h5-8,16H,9-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyDKGLPNNUAYVGBZ-UHFFFAOYSA-N
XLogP3.01
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methyl-2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111315834
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111770044
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111764887
1-(3-ethoxypropyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111021566
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-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-(4-hydroxycyclohexyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111979038

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111776313) is 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is CC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is DKGLPNNUAYVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3.HI/c1-16(2)13-21-19(22-14-17-5-7-18(8-6-17)25(26)27)23-15-20(3,4)24-9-11-28-12-10-24;/h5-8,16H,9-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).