1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine

C25H32Cl2N4 — CID 90927059

IUPAC1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine
SMILESCC1=C(N/C(N)=N/CCCCCN(C)C)c2ccccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H32Cl2N4/c1-17-15-21(18-11-12-22(26)23(27)16-18)19-9-5-6-10-20(19)24(17)30-25(28)29-13-7-4-8-14-31(2)3/h5-6,9-12,16,21H,4,7-8,13-15H2,1-3H3,(H3,28,29,30)
InChIKeyBPFAOSIBSLMEJP-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.90
Rot. Bonds8

About 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine

1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine (PubChem CID 90927059) has the molecular formula C25H32Cl2N4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine
PubChem CID90927059
Molecular FormulaC25H32Cl2N4
Molecular Weight459.47 g/mol
Exact Mass458.20
IUPAC Name1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine
SMILESCC1=C(N/C(N)=N/CCCCCN(C)C)c2ccccc2C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H32Cl2N4/c1-17-15-21(18-11-12-22(26)23(27)16-18)19-9-5-6-10-20(19)24(17)30-25(28)29-13-7-4-8-14-31(2)3/h5-6,9-12,16,21H,4,7-8,13-15H2,1-3H3,(H3,28,29,30)
InChIKeyBPFAOSIBSLMEJP-UHFFFAOYSA-N
XLogP5.90
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine (CID 90927059) is 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine is CC1=C(N/C(N)=N/CCCCCN(C)C)c2ccccc2C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine?
The InChIKey is BPFAOSIBSLMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4/c1-17-15-21(18-11-12-22(26)23(27)16-18)19-9-5-6-10-20(19)24(17)30-25(28)29-13-7-4-8-14-31(2)3/h5-6,9-12,16,21H,4,7-8,13-15H2,1-3H3,(H3,28,29,30).
What are the key properties of 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine?
1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine has a molecular weight of 459.47 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydronaphthalen-1-yl]-2-[5-(dimethylamino)pentyl]guanidine is sourced from PubChem (CID 90927059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).