4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile

C26H27N3 — CID 11740581

IUPAC4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIInChI=1S/C26H27N3/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28-29H,15-16,18-19H2/t24-,25-/m0/s1
InChIKeyNOWZYYMLAYACEW-DQEYMECFSA-N
MW381.52 g/mol
LogP4.60
Rot. Bonds6

About 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile

4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile (PubChem CID 11740581) has the molecular formula C26H27N3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile
PubChem CID11740581
Molecular FormulaC26H27N3
Molecular Weight381.52 g/mol
Exact Mass381.22
IUPAC Name4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1
InChIInChI=1S/C26H27N3/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28-29H,15-16,18-19H2/t24-,25-/m0/s1
InChIKeyNOWZYYMLAYACEW-DQEYMECFSA-N
XLogP4.60
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile (CID 11740581) is 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)NC2)cc1.
What is the InChIKey of 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is NOWZYYMLAYACEW-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27N3/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28-29H,15-16,18-19H2/t24-,25-/m0/s1.
What are the key properties of 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile?
4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 381.52 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S,6S)-6-benzhydrylpiperidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 11740581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).