(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide

C23H35N3O3 — CID 70337746

IUPAC(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
SMILESCC(=O)Nc1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C23H35N3O3/c1-16(27)25-21-9-4-3-6-19(21)15-29-14-17-10-12-18(13-11-17)22(24)23(28)26(2)20-7-5-8-20/h3-4,6,9,17-18,20,22H,5,7-8,10-15,24H2,1-2H3,(H,25,27)/t17?,18?,22-/m0/s1
InChIKeyOXNCYKRFOZKLMP-IRZJEQJZSA-N
MW401.55 g/mol
LogP3.31
Rot. Bonds8

About (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide

(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide (PubChem CID 70337746) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
PubChem CID70337746
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
SMILESCC(=O)Nc1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1
InChIInChI=1S/C23H35N3O3/c1-16(27)25-21-9-4-3-6-19(21)15-29-14-17-10-12-18(13-11-17)22(24)23(28)26(2)20-7-5-8-20/h3-4,6,9,17-18,20,22H,5,7-8,10-15,24H2,1-2H3,(H,25,27)/t17?,18?,22-/m0/s1
InChIKeyOXNCYKRFOZKLMP-IRZJEQJZSA-N
XLogP3.31
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 143017142
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017162
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[2-(2-hydroxyprop-2-enyl)phenyl]cyclohexane-1-carboxamide
CID 143017169
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide?
The IUPAC name of (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide (CID 70337746) is (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide.
What is the SMILES notation for (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide?
The canonical SMILES for (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide is CC(=O)Nc1ccccc1COCC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.
What is the InChIKey of (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide?
The InChIKey is OXNCYKRFOZKLMP-IRZJEQJZSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-16(27)25-21-9-4-3-6-19(21)15-29-14-17-10-12-18(13-11-17)22(24)23(28)26(2)20-7-5-8-20/h3-4,6,9,17-18,20,22H,5,7-8,10-15,24H2,1-2H3,(H,25,27)/t17?,18?,22-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide?
(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide has a molecular weight of 401.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide is sourced from PubChem (CID 70337746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).