1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

C29H31ClN2S2 — CID 44532729

IUPAC1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESC(=C(c1cccs1)c1cccs1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H30N2S2.ClH/c1-2-6-25(7-3-1)22-31-16-14-26(15-17-31)30-21-24-12-10-23(11-13-24)20-27(28-8-4-18-32-28)29-9-5-19-33-29;/h1-13,18-20,26,30H,14-17,21-22H2;1H
InChIKeyBULLGPYTMLEFIB-UHFFFAOYSA-N
MW507.17 g/mol
LogP7.57
Rot. Bonds8

About 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride

1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (PubChem CID 44532729) has the molecular formula C29H31ClN2S2 and a molecular weight of 507.17 g/mol. Its IUPAC name is 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
PubChem CID44532729
Molecular FormulaC29H31ClN2S2
Molecular Weight507.17 g/mol
Exact Mass506.16
IUPAC Name1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride
SMILESC(=C(c1cccs1)c1cccs1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C29H30N2S2.ClH/c1-2-6-25(7-3-1)22-31-16-14-26(15-17-31)30-21-24-12-10-23(11-13-24)20-27(28-8-4-18-32-28)29-9-5-19-33-29;/h1-13,18-20,26,30H,14-17,21-22H2;1H
InChIKeyBULLGPYTMLEFIB-UHFFFAOYSA-N
XLogP7.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.17
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-[[4-(2-phenylethenyl)phenyl]methyl]piperidin-4-amine
CID 70166037
1-benzyl-N-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-amine
CID 10177971
1-benzyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 4846950
1-benzyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine;dihydrochloride
CID 17159249
1-benzyl-N-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-amine
CID 53272644
1-benzyl-N-[(4-phenylphenyl)methyl]azepan-4-amine;ethane
CID 142128621
1-benzyl-N-(thiophen-3-ylmethyl)pyrrolidin-3-amine
CID 43223638
1-benzyl-N-[[2-[4-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]piperidin-4-amine
CID 44534713
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55484698
1-benzyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 55378502
1-benzyl-N-[(2-bromophenyl)methyl]piperidin-4-amine
CID 23738592
4-[[(1-benzylpiperidin-4-yl)amino]methyl]benzene-1,3-diol
CID 83453608

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride (CID 44532729) is 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is C(=C(c1cccs1)c1cccs1)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
The InChIKey is BULLGPYTMLEFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2S2.ClH/c1-2-6-25(7-3-1)22-31-16-14-26(15-17-31)30-21-24-12-10-23(11-13-24)20-27(28-8-4-18-32-28)29-9-5-19-33-29;/h1-13,18-20,26,30H,14-17,21-22H2;1H.
What are the key properties of 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride?
1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride has a molecular weight of 507.17 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-(2,2-dithiophen-2-ylethenyl)phenyl]methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 44532729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).