N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide

C20H31N3O2 — CID 98135966

IUPACN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
SMILESCC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(24)23-18(17-7-5-6-12-21-17)16-10-8-15(9-11-16)13-22-19(25)20(2,3)4/h5-7,12,15-16,18H,8-11,13H2,1-4H3,(H,22,25)(H,23,24)/t15?,16?,18-/m0/s1
InChIKeyATBUGEROCKYXGS-HTWSVDAQSA-N
MW345.49 g/mol
LogP3.23
Rot. Bonds5

About N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide

N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide (PubChem CID 98135966) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
PubChem CID98135966
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
SMILESCC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)C(C)(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(24)23-18(17-7-5-6-12-21-17)16-10-8-15(9-11-16)13-22-19(25)20(2,3)4/h5-7,12,15-16,18H,8-11,13H2,1-4H3,(H,22,25)(H,23,24)/t15?,16?,18-/m0/s1
InChIKeyATBUGEROCKYXGS-HTWSVDAQSA-N
XLogP3.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide (CID 98135966) is N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide is CC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is ATBUGEROCKYXGS-HTWSVDAQSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(24)23-18(17-7-5-6-12-21-17)16-10-8-15(9-11-16)13-22-19(25)20(2,3)4/h5-7,12,15-16,18H,8-11,13H2,1-4H3,(H,22,25)(H,23,24)/t15?,16?,18-/m0/s1.
What are the key properties of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide?
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 345.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 98135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).