1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

C21H35N5 — CID 111868224

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCC1CC1
InChIInChI=1S/C21H35N5/c1-18-6-5-7-20(16-18)26-14-12-25(13-15-26)11-4-3-10-23-21(22-2)24-17-19-8-9-19/h5-7,16,19H,3-4,8-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyORZPOSFOZRLHKX-UHFFFAOYSA-N
MW357.55 g/mol
LogP2.47
Rot. Bonds8

About 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (PubChem CID 111868224) has the molecular formula C21H35N5 and a molecular weight of 357.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
PubChem CID111868224
Molecular FormulaC21H35N5
Molecular Weight357.55 g/mol
Exact Mass357.29
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
SMILESC/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCC1CC1
InChIInChI=1S/C21H35N5/c1-18-6-5-7-20(16-18)26-14-12-25(13-15-26)11-4-3-10-23-21(22-2)24-17-19-8-9-19/h5-7,16,19H,3-4,8-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyORZPOSFOZRLHKX-UHFFFAOYSA-N
XLogP2.47
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.55
LogP ≤ 52.47
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'}

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Related Compounds

1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-tert-butyl-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110965389
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409472
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343710
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645729
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111535249

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine (CID 111868224) is 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is C/N=C(/NCCCCN1CCN(c2cccc(C)c2)CC1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
The InChIKey is ORZPOSFOZRLHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5/c1-18-6-5-7-20(16-18)26-14-12-25(13-15-26)11-4-3-10-23-21(22-2)24-17-19-8-9-19/h5-7,16,19H,3-4,8-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine has a molecular weight of 357.55 g/mol, XLogP of 2.47, 8 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-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine is sourced from PubChem (CID 111868224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).