2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide

C29H38N4O2 — CID 71220021

IUPAC2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide
SMILESCC(=O)N1CCC(CC(=O)N[C@H](CNC(c2ccccc2)c2ccc(C#N)cc2)C(C)(C)C)CC1
InChIInChI=1S/C29H38N4O2/c1-21(34)33-16-14-22(15-17-33)18-27(35)32-26(29(2,3)4)20-31-28(24-8-6-5-7-9-24)25-12-10-23(19-30)11-13-25/h5-13,22,26,28,31H,14-18,20H2,1-4H3,(H,32,35)/t26-,28?/m1/s1
InChIKeyHHJRXFPOGLLPBV-HSLSYKTRSA-N
MW474.65 g/mol
LogP4.42
Rot. Bonds8

About 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide

2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide (PubChem CID 71220021) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide
PubChem CID71220021
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide
SMILESCC(=O)N1CCC(CC(=O)N[C@H](CNC(c2ccccc2)c2ccc(C#N)cc2)C(C)(C)C)CC1
InChIInChI=1S/C29H38N4O2/c1-21(34)33-16-14-22(15-17-33)18-27(35)32-26(29(2,3)4)20-31-28(24-8-6-5-7-9-24)25-12-10-23(19-30)11-13-25/h5-13,22,26,28,31H,14-18,20H2,1-4H3,(H,32,35)/t26-,28?/m1/s1
InChIKeyHHJRXFPOGLLPBV-HSLSYKTRSA-N
XLogP4.42
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide (CID 71220021) is 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide is CC(=O)N1CCC(CC(=O)N[C@H](CNC(c2ccccc2)c2ccc(C#N)cc2)C(C)(C)C)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide?
The InChIKey is HHJRXFPOGLLPBV-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-21(34)33-16-14-22(15-17-33)18-27(35)32-26(29(2,3)4)20-31-28(24-8-6-5-7-9-24)25-12-10-23(19-30)11-13-25/h5-13,22,26,28,31H,14-18,20H2,1-4H3,(H,32,35)/t26-,28?/m1/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide?
2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide has a molecular weight of 474.65 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-N-[(2S)-1-[[(4-cyanophenyl)-phenylmethyl]amino]-3,3-dimethylbutan-2-yl]acetamide is sourced from PubChem (CID 71220021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).