2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine

C18H29N5O2 — CID 111320938

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C18H29N5O2/c1-18(2,22-10-5-4-6-11-22)14-21-17(19-3)20-13-15-8-7-9-16(12-15)23(24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyKGQFURATDIKVCS-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.52
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111320938) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111320938
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C18H29N5O2/c1-18(2,22-10-5-4-6-11-22)14-21-17(19-3)20-13-15-8-7-9-16(12-15)23(24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyKGQFURATDIKVCS-UHFFFAOYSA-N
XLogP2.52
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111314912
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111320490
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795786
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111320918
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319966
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321349
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111003827

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine (CID 111320938) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is KGQFURATDIKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-18(2,22-10-5-4-6-11-22)14-21-17(19-3)20-13-15-8-7-9-16(12-15)23(24)25/h7-9,12H,4-6,10-11,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 347.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111320938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).