2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C23H33IN4S — CID 111665889

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C23H32N4S.HI/c1-24-22(26-17-23(12-13-23)19-9-4-3-5-10-19)25-16-18-8-6-14-27(2)21(18)20-11-7-15-28-20;/h3-5,7,9-11,15,18,21H,6,8,12-14,16-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyQVPSVHQUXXOSMK-UHFFFAOYSA-N
MW524.52 g/mol
LogP4.65
Rot. Bonds6

About 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111665889) has the molecular formula C23H33IN4S and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111665889
Molecular FormulaC23H33IN4S
Molecular Weight524.52 g/mol
Exact Mass524.15
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C23H32N4S.HI/c1-24-22(26-17-23(12-13-23)19-9-4-3-5-10-19)25-16-18-8-6-14-27(2)21(18)20-11-7-15-28-20;/h3-5,7,9-11,15,18,21H,6,8,12-14,16-17H2,1-2H3,(H2,24,25,26);1H
InChIKeyQVPSVHQUXXOSMK-UHFFFAOYSA-N
XLogP4.65
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666837
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666313
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665897
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666065
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666449
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111666577
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666493
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111665889) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(C)C1c1cccs1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is QVPSVHQUXXOSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4S.HI/c1-24-22(26-17-23(12-13-23)19-9-4-3-5-10-19)25-16-18-8-6-14-27(2)21(18)20-11-7-15-28-20;/h3-5,7,9-11,15,18,21H,6,8,12-14,16-17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 524.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).