2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H30IN5O2 — CID 111411684

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C22H29N5O2.HI/c1-23-22(25-16-20-7-3-4-8-21(20)27(28)29)24-15-18-9-11-19(12-10-18)17-26-13-5-2-6-14-26;/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyXOXURIWXAXEGOP-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.06
Rot. Bonds7

About 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411684) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411684
Molecular FormulaC22H30IN5O2
Molecular Weight523.42 g/mol
Exact Mass523.14
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccccc1[N+](=O)[O-].I
InChIInChI=1S/C22H29N5O2.HI/c1-23-22(25-16-20-7-3-4-8-21(20)27(28)29)24-15-18-9-11-19(12-10-18)17-26-13-5-2-6-14-26;/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,23,24,25);1H
InChIKeyXOXURIWXAXEGOP-UHFFFAOYSA-N
XLogP4.06
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.06
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'}

Analyze 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]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-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411313
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420877
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411580
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(cyclopropylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111867693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411684) is 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccccc1[N+](=O)[O-].I.
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XOXURIWXAXEGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-23-22(25-16-20-7-3-4-8-21(20)27(28)29)24-15-18-9-11-19(12-10-18)17-26-13-5-2-6-14-26;/h3-4,7-12H,2,5-6,13-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).