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

C19H32IN5 — CID 111869271

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC1CC1.I
InChIInChI=1S/C19H31N5.HI/c1-20-19(22-16-17-8-9-17)21-10-5-11-23-12-14-24(15-13-23)18-6-3-2-4-7-18;/h2-4,6-7,17H,5,8-16H2,1H3,(H2,20,21,22);1H
InChIKeyBWJPGSGLLSHESQ-UHFFFAOYSA-N
MW457.40 g/mol
LogP2.39
Rot. Bonds7

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

1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111869271) has the molecular formula C19H32IN5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111869271
Molecular FormulaC19H32IN5
Molecular Weight457.40 g/mol
Exact Mass457.17
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC1CC1.I
InChIInChI=1S/C19H31N5.HI/c1-20-19(22-16-17-8-9-17)21-10-5-11-23-12-14-24(15-13-23)18-6-3-2-4-7-18;/h2-4,6-7,17H,5,8-16H2,1H3,(H2,20,21,22);1H
InChIKeyBWJPGSGLLSHESQ-UHFFFAOYSA-N
XLogP2.39
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': '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

1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
N-tert-butyl-2-[[N'-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383210
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111611261
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111624073
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192249
1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
CID 111868268
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869208
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111398783

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111869271) is 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BWJPGSGLLSHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5.HI/c1-20-19(22-16-17-8-9-17)21-10-5-11-23-12-14-24(15-13-23)18-6-3-2-4-7-18;/h2-4,6-7,17H,5,8-16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 2.39, 7 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-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111869271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).