N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine

C24H35N3S — CID 142134549

IUPACN',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(-c2ccc(SN3CCCCC3)cc2)cc1
InChIInChI=1S/C24H35N3S/c1-3-26(4-2)19-16-25-20-21-8-10-22(11-9-21)23-12-14-24(15-13-23)28-27-17-6-5-7-18-27/h8-15,25H,3-7,16-20H2,1-2H3
InChIKeyHFBQFHPXIIQFRI-UHFFFAOYSA-N
MW397.63 g/mol
LogP5.28
Rot. Bonds10

About N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 142134549) has the molecular formula C24H35N3S and a molecular weight of 397.63 g/mol. Its IUPAC name is N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID142134549
Molecular FormulaC24H35N3S
Molecular Weight397.63 g/mol
Exact Mass397.26
IUPAC NameN',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCc1ccc(-c2ccc(SN3CCCCC3)cc2)cc1
InChIInChI=1S/C24H35N3S/c1-3-26(4-2)19-16-25-20-21-8-10-22(11-9-21)23-12-14-24(15-13-23)28-27-17-6-5-7-18-27/h8-15,25H,3-7,16-20H2,1-2H3
InChIKeyHFBQFHPXIIQFRI-UHFFFAOYSA-N
XLogP5.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-[[4-(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 143241921
N',N'-diethyl-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294526
2-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl-ethylamino]ethanol
CID 23395727
N',N'-diethyl-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17331877
N',N'-diethyl-N-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 143241854
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719880
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N'-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]-N'-propylethane-1,2-diamine
CID 103720680
N-[(3,4-dichlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17294365
N',N'-diethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]ethane-1,2-diamine
CID 54803547

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine (CID 142134549) is N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine is CCN(CC)CCNCc1ccc(-c2ccc(SN3CCCCC3)cc2)cc1.
What is the InChIKey of N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is HFBQFHPXIIQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3S/c1-3-26(4-2)19-16-25-20-21-8-10-22(11-9-21)23-12-14-24(15-13-23)28-27-17-6-5-7-18-27/h8-15,25H,3-7,16-20H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 397.63 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[4-(4-piperidin-1-ylsulfanylphenyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 142134549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).