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

C20H35IN4OS — CID 111666493

IUPAC1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C20H34N4OS.HI/c1-21-20(22-10-5-12-25-15-16-8-9-16)23-14-17-6-3-11-24(2)19(17)18-7-4-13-26-18;/h4,7,13,16-17,19H,3,5-6,8-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyBAHSWRYEZKAOHV-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.73
Rot. Bonds9

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

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111666493) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111666493
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCC1CCCN(C)C1c1cccs1.I
InChIInChI=1S/C20H34N4OS.HI/c1-21-20(22-10-5-12-25-15-16-8-9-16)23-14-17-6-3-11-24(2)19(17)18-7-4-13-26-18;/h4,7,13,16-17,19H,3,5-6,8-12,14-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyBAHSWRYEZKAOHV-UHFFFAOYSA-N
XLogP3.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111667022
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666004
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111667009
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666091
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111665881
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111666009
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111666493) is 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCC1CCCN(C)C1c1cccs1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is BAHSWRYEZKAOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-21-20(22-10-5-12-25-15-16-8-9-16)23-14-17-6-3-11-24(2)19(17)18-7-4-13-26-18;/h4,7,13,16-17,19H,3,5-6,8-12,14-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111666493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).