1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine

C35H41N3S — CID 68721375

IUPAC1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine
SMILESCSc1ccccc1NC1CCN(CC(Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C35H41N3S/c1-39-35-20-12-11-19-34(35)36-32-21-23-37(24-22-32)28-33(25-29-13-5-2-6-14-29)38(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-20,32-33,36H,21-28H2,1H3
InChIKeyJWIOBZDWCPVUEH-UHFFFAOYSA-N
MW535.80 g/mol
LogP7.60
Rot. Bonds12

About 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine

1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine (PubChem CID 68721375) has the molecular formula C35H41N3S and a molecular weight of 535.80 g/mol. Its IUPAC name is 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine
PubChem CID68721375
Molecular FormulaC35H41N3S
Molecular Weight535.80 g/mol
Exact Mass535.30
IUPAC Name1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine
SMILESCSc1ccccc1NC1CCN(CC(Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C35H41N3S/c1-39-35-20-12-11-19-34(35)36-32-21-23-37(24-22-32)28-33(25-29-13-5-2-6-14-29)38(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-20,32-33,36H,21-28H2,1H3
InChIKeyJWIOBZDWCPVUEH-UHFFFAOYSA-N
XLogP7.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[1-[(2S)-2-(dibenzylamino)propyl]piperidin-4-yl]benzene-1,2-diamine
CID 68771029
N-(2-methylsulfanylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43781005
N-(2-ethylsulfanylphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103936271
1-[2-(dibenzylamino)propyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 68772769
4-(2-methylsulfanylanilino)piperidine-1-carboxamide
CID 43781018
N-(2-ethylphenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 103930824
N-(2-methylsulfanylphenyl)-1-pyridin-4-ylpiperidin-4-amine
CID 43683305
1-propyl-N-[2-(trifluoromethylsulfanyl)phenyl]piperidin-4-amine
CID 43676666
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
N-[2-(ethoxymethyl)phenyl]-1-(2-methylpropyl)piperidin-4-amine
CID 103931357
2-benzylsulfanyl-N-cyclohexylaniline
CID 67941937
1-ethyl-N-[2-(2-methylpropoxy)phenyl]piperidin-4-amine
CID 60934851

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine?
The IUPAC name of 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine (CID 68721375) is 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine.
What is the SMILES notation for 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine?
The canonical SMILES for 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine is CSc1ccccc1NC1CCN(CC(Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine?
The InChIKey is JWIOBZDWCPVUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3S/c1-39-35-20-12-11-19-34(35)36-32-21-23-37(24-22-32)28-33(25-29-13-5-2-6-14-29)38(26-30-15-7-3-8-16-30)27-31-17-9-4-10-18-31/h2-20,32-33,36H,21-28H2,1H3.
What are the key properties of 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine?
1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine has a molecular weight of 535.80 g/mol, XLogP of 7.60, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibenzylamino)-3-phenylpropyl]-N-(2-methylsulfanylphenyl)piperidin-4-amine is sourced from PubChem (CID 68721375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).