1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine

C29H44ClN5O — CID 155540201

IUPAC1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine
SMILES[H]/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H44ClN5O/c30-27-15-13-26(14-16-27)25-35(29(31)32)19-9-8-18-34-22-20-33(21-23-34)17-7-2-1-3-10-24-36-28-11-5-4-6-12-28/h4-6,11-16H,1-3,7-10,17-25H2,(H3,31,32)
InChIKeySNDDKBQSRRYOPO-UHFFFAOYSA-N
MW514.16 g/mol
LogP5.46
Rot. Bonds16

About 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine

1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine (PubChem CID 155540201) has the molecular formula C29H44ClN5O and a molecular weight of 514.16 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine
PubChem CID155540201
Molecular FormulaC29H44ClN5O
Molecular Weight514.16 g/mol
Exact Mass513.32
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine
SMILES[H]/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H44ClN5O/c30-27-15-13-26(14-16-27)25-35(29(31)32)19-9-8-18-34-22-20-33(21-23-34)17-7-2-1-3-10-24-36-28-11-5-4-6-12-28/h4-6,11-16H,1-3,7-10,17-25H2,(H3,31,32)
InChIKeySNDDKBQSRRYOPO-UHFFFAOYSA-N
XLogP5.46
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.16
LogP ≤ 55.46
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'}

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Related Compounds

1-[3-(4-chlorophenoxy)propoxy]-2-phenyl-2H-1,3,5-triazine-4,6-diamine;hydrobromide
CID 162676867
1-Benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine
CID 60150162
1-[4-[4-(7-Phenoxyheptyl)piperazin-1-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 60150164
2-Benzyl-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
CID 155540473
1-Benzyl-2-cyano-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine;trihydrochloride
CID 155541140
1-[4-[4-(7-Phenoxyheptyl)piperidin-1-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 155553523
1-[4-[1-(7-Phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 155561755
6-[5-(4-chlorophenoxy)pentylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000544
6-[3-(4-chlorophenoxy)propylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000587
6-[3-(4-chlorophenoxy)propylimino]-2-(2-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136000628
6-[4-(4-chlorophenoxy)butylimino]-2-phenyl-2,5-dihydro-1H-1,3,5-triazin-4-amine;hydrochloride
CID 136069664
N6-[5-(4-chlorophenoxy)pentyl]-2-phenyl-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 136000545

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine (CID 155540201) is 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine is [H]/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine?
The InChIKey is SNDDKBQSRRYOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44ClN5O/c30-27-15-13-26(14-16-27)25-35(29(31)32)19-9-8-18-34-22-20-33(21-23-34)17-7-2-1-3-10-24-36-28-11-5-4-6-12-28/h4-6,11-16H,1-3,7-10,17-25H2,(H3,31,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine?
1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine has a molecular weight of 514.16 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[4-[4-(7-phenoxyheptyl)piperazin-1-yl]butyl]guanidine is sourced from PubChem (CID 155540201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).