N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide

C20H31N3O2 — CID 98135945

IUPACN-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](c1ccccn1)C1CCC(CNC(=O)CC(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)12-19(25)22-13-16-7-9-17(10-8-16)20(23-15(3)24)18-6-4-5-11-21-18/h4-6,11,14,16-17,20H,7-10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16?,17?,20-/m1/s1
InChIKeyBKXHSMQGVBIRBI-LBXVMSDZSA-N
MW345.49 g/mol
LogP3.23
Rot. Bonds7

About N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide

N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide (PubChem CID 98135945) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide
PubChem CID98135945
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide
SMILESCC(=O)N[C@@H](c1ccccn1)C1CCC(CNC(=O)CC(C)C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)12-19(25)22-13-16-7-9-17(10-8-16)20(23-15(3)24)18-6-4-5-11-21-18/h4-6,11,14,16-17,20H,7-10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16?,17?,20-/m1/s1
InChIKeyBKXHSMQGVBIRBI-LBXVMSDZSA-N
XLogP3.23
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 110241906
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 98135966
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methylphenyl)acetamide
CID 110241919
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
CID 98136040
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-aminopyridine-3-carboxamide
CID 98136032
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-methoxybenzamide
CID 98135958
N-[[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110241999
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-5-aminopyridine-3-carboxamide
CID 110241934
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
CID 98136163
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 98136166
N-[(S)-[1-[(3S)-3-phenylbutyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 92581839
N-[(R)-[1-(3-phenylpropanoyl)piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 92550234

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide (CID 98135945) is N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide is CC(=O)N[C@@H](c1ccccn1)C1CCC(CNC(=O)CC(C)C)CC1.
What is the InChIKey of N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide?
The InChIKey is BKXHSMQGVBIRBI-LBXVMSDZSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)12-19(25)22-13-16-7-9-17(10-8-16)20(23-15(3)24)18-6-4-5-11-21-18/h4-6,11,14,16-17,20H,7-10,12-13H2,1-3H3,(H,22,25)(H,23,24)/t16?,17?,20-/m1/s1.
What are the key properties of N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide?
N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide has a molecular weight of 345.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 98135945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).