2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

C27H34N4 — CID 150748393

IUPAC2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C27H34N4/c28-14-13-27(20-30(21-27)19-23-7-3-1-4-8-23)31-15-11-22(12-16-31)18-29-26-17-25(26)24-9-5-2-6-10-24/h1-10,22,25-26,29H,11-13,15-21H2/t25-,26+/m0/s1
InChIKeyJVIIALZRGFVWMG-IZZNHLLZSA-N
MW414.60 g/mol
LogP4.01
Rot. Bonds8

About 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 150748393) has the molecular formula C27H34N4 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID150748393
Molecular FormulaC27H34N4
Molecular Weight414.60 g/mol
Exact Mass414.28
IUPAC Name2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2ccccc2)C1
InChIInChI=1S/C27H34N4/c28-14-13-27(20-30(21-27)19-23-7-3-1-4-8-23)31-15-11-22(12-16-31)18-29-26-17-25(26)24-9-5-2-6-10-24/h1-10,22,25-26,29H,11-13,15-21H2/t25-,26+/m0/s1
InChIKeyJVIIALZRGFVWMG-IZZNHLLZSA-N
XLogP4.01
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylic acid
CID 139450713
methyl 3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidine-1-carboxylate
CID 118292371
4-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]benzonitrile
CID 118292480
2-[3-(cyanomethyl)-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
CID 118292234
2-[1-(benzenesulfonyl)-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
CID 118292422
2-[1-methyl-3-[4-[[(1R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 147696699
2-[3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
CID 118292326
2-[1-[4-[(2-phenylcyclopropyl)methyl]piperidin-1-yl]cyclobutyl]acetonitrile
CID 157415161
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
trans-(1R,2S)-2-phenyl-N-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]cyclopropan-1-amine
CID 66571066
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(2-pyridin-2-ylacetyl)azetidin-3-yl]acetonitrile
CID 118297866

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 150748393) is 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)CN(Cc2ccccc2)C1.
What is the InChIKey of 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is JVIIALZRGFVWMG-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H34N4/c28-14-13-27(20-30(21-27)19-23-7-3-1-4-8-23)31-15-11-22(12-16-31)18-29-26-17-25(26)24-9-5-2-6-10-24/h1-10,22,25-26,29H,11-13,15-21H2/t25-,26+/m0/s1.
What are the key properties of 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 414.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 150748393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).