1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H32IN5 — CID 111870093

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C19H31N5.HI/c1-16(14-21-19(20-2)22-15-17-8-9-17)23-10-12-24(13-11-23)18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyILDOSZKWFJJMMJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.39
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111870093) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111870093
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CC1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C19H31N5.HI/c1-16(14-21-19(20-2)22-15-17-8-9-17)23-10-12-24(13-11-23)18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyILDOSZKWFJJMMJ-UHFFFAOYSA-N
XLogP2.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 52.39
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

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111963238
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111237365
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111645242
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910518
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906202
2-methyl-1-[2-(4-phenylpiperazin-1-yl)propyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615141
methyl 1-[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254715
2-methyl-1-(3-methylbutyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110978614
1-(cyclopropylmethyl)-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677339

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111870093) is 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCC1CC1)NCC(C)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ILDOSZKWFJJMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-16(14-21-19(20-2)22-15-17-8-9-17)23-10-12-24(13-11-23)18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111870093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).