N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine

C26H33ClN2 — CID 142811373

IUPACN-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine
SMILESC=Cc1ccc(CCC(=C)NC[C@@H]2CCCN(Cc3ccc(Cl)c(C)c3)C2)cc1
InChIInChI=1S/C26H33ClN2/c1-4-22-9-11-23(12-10-22)8-7-21(3)28-17-25-6-5-15-29(19-25)18-24-13-14-26(27)20(2)16-24/h4,9-14,16,25,28H,1,3,5-8,15,17-19H2,2H3/t25-/m0/s1
InChIKeyXNIUWDVGLFEYQS-VWLOTQADSA-N
MW409.02 g/mol
LogP6.24
Rot. Bonds9

About N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine

N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine (PubChem CID 142811373) has the molecular formula C26H33ClN2 and a molecular weight of 409.02 g/mol. Its IUPAC name is N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine.

Molecular Properties

Compound NameN-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine
PubChem CID142811373
Molecular FormulaC26H33ClN2
Molecular Weight409.02 g/mol
Exact Mass408.23
IUPAC NameN-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine
SMILESC=Cc1ccc(CCC(=C)NC[C@@H]2CCCN(Cc3ccc(Cl)c(C)c3)C2)cc1
InChIInChI=1S/C26H33ClN2/c1-4-22-9-11-23(12-10-22)8-7-21(3)28-17-25-6-5-15-29(19-25)18-24-13-14-26(27)20(2)16-24/h4,9-14,16,25,28H,1,3,5-8,15,17-19H2,2H3/t25-/m0/s1
InChIKeyXNIUWDVGLFEYQS-VWLOTQADSA-N
XLogP6.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.02
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-[(4-ethenylphenyl)methyl]piperidin-3-yl]methanamine
CID 129493697
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582239
N'-[[1-[(3-ethenylphenyl)methyl]piperidin-3-yl]methyl]oxamide
CID 56714508
N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 107881931
2-hydroxy-N-[[(3R)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 95209152
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]-3-[5-(4-ethylphenyl)pyrimidin-2-yl]propanamide
CID 142847667
(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-ol
CID 129494089
N-[[1-[(3-chloro-2-methylphenyl)methyl]piperidin-3-yl]methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]but-1-en-2-amine
CID 142847695
4-[(3-ethylpiperidin-1-yl)methyl]-2-methylaniline
CID 43584622
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
4-ethenyl-N-[[(3R)-1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 95226196

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine?
The IUPAC name of N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine (CID 142811373) is N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine.
What is the SMILES notation for N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine?
The canonical SMILES for N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine is C=Cc1ccc(CCC(=C)NC[C@@H]2CCCN(Cc3ccc(Cl)c(C)c3)C2)cc1.
What is the InChIKey of N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine?
The InChIKey is XNIUWDVGLFEYQS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33ClN2/c1-4-22-9-11-23(12-10-22)8-7-21(3)28-17-25-6-5-15-29(19-25)18-24-13-14-26(27)20(2)16-24/h4,9-14,16,25,28H,1,3,5-8,15,17-19H2,2H3/t25-/m0/s1.
What are the key properties of N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine?
N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine has a molecular weight of 409.02 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(4-chloro-3-methylphenyl)methyl]piperidin-3-yl]methyl]-4-(4-ethenylphenyl)but-1-en-2-amine is sourced from PubChem (CID 142811373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).