2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C19H40IN5 — CID 111387023

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCCN1CCC(C)CC1)N1CCCC1.I
InChIInChI=1S/C19H39N5.HI/c1-4-18(24-12-5-6-13-24)16-22-19(20-3)21-10-7-11-23-14-8-17(2)9-15-23;/h17-18H,4-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyNVMHMILOAMUXKZ-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.77
Rot. Bonds8

About 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111387023) has the molecular formula C19H40IN5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111387023
Molecular FormulaC19H40IN5
Molecular Weight465.47 g/mol
Exact Mass465.23
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NCCCN1CCC(C)CC1)N1CCCC1.I
InChIInChI=1S/C19H39N5.HI/c1-4-18(24-12-5-6-13-24)16-22-19(20-3)21-10-7-11-23-14-8-17(2)9-15-23;/h17-18H,4-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyNVMHMILOAMUXKZ-UHFFFAOYSA-N
XLogP2.77
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111387024
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387258
1-butan-2-yl-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110943787
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111391404
1-(3-butoxypropyl)-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111239973
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111387740
2-methyl-N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111387677
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982652
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111831784

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111387023) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCC(CN/C(=N\C)NCCCN1CCC(C)CC1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is NVMHMILOAMUXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5.HI/c1-4-18(24-12-5-6-13-24)16-22-19(20-3)21-10-7-11-23-14-8-17(2)9-15-23;/h17-18H,4-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 465.47 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111387023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).