2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C17H28IN5O2 — CID 111318207

IUPAC2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-13(2)21-9-7-15(8-10-21)20-17(18-3)19-12-14-5-4-6-16(11-14)22(23)24;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyYCHAWDDDUOXFJS-UHFFFAOYSA-N
MW461.35 g/mol
LogP2.75
Rot. Bonds5

About 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318207) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318207
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C17H27N5O2.HI/c1-13(2)21-9-7-15(8-10-21)20-17(18-3)19-12-14-5-4-6-16(11-14)22(23)24;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyYCHAWDDDUOXFJS-UHFFFAOYSA-N
XLogP2.75
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 52.75
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': 'iodine', '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-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
3-methyl-N-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111317198
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
tert-butyl 3-[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465430
2-methyl-1-[(3-nitrophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 111913528
N-methyl-4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111316247
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318427
1-cyclopentyl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110991418

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318207) is 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is YCHAWDDDUOXFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-13(2)21-9-7-15(8-10-21)20-17(18-3)19-12-14-5-4-6-16(11-14)22(23)24;/h4-6,11,13,15H,7-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).