(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde

C28H39N3O2 — CID 143016994

IUPAC(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
SMILESCNC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.O=CCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H27N3O.C14H12O/c1-16-11-8-6-10(7-9-11)13(15)14(18)17(2)12-4-3-5-12;15-10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h10-13,16H,3-9,15H2,1-2H3;1-8,10-11H,9H2/t10?,11?,13-;/m0./s1
InChIKeyUKTXEJCUQXWWPB-XHHYSUMESA-N
MW449.64 g/mol
LogP4.20
Rot. Bonds7

About (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde (PubChem CID 143016994) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
PubChem CID143016994
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde
SMILESCNC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.O=CCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C14H27N3O.C14H12O/c1-16-11-8-6-10(7-9-11)13(15)14(18)17(2)12-4-3-5-12;15-10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h10-13,16H,3-9,15H2,1-2H3;1-8,10-11H,9H2/t10?,11?,13-;/m0./s1
InChIKeyUKTXEJCUQXWWPB-XHHYSUMESA-N
XLogP4.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-3-phenylmethoxypropanamide
CID 70338458
4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]amino]-4-oxobutanoic acid
CID 70338432
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
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
2-amino-N-cyclobutyl-N-methyl-2-[4-(methylsulfanylamino)cyclohexyl]acetamide
CID 143017092
N-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]-2-(methylsulfonylmethyl)benzamide
CID 70337098
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[4-(methylsulfinylmethyl)phenyl]cyclohexane-1-carboxamide
CID 70337533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde (CID 143016994) is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde is CNC1CCC([C@H](N)C(=O)N(C)C2CCC2)CC1.O=CCc1cccc(-c2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde?
The InChIKey is UKTXEJCUQXWWPB-XHHYSUMESA-N. The full InChI is InChI=1S/C14H27N3O.C14H12O/c1-16-11-8-6-10(7-9-11)13(15)14(18)17(2)12-4-3-5-12;15-10-9-12-5-4-8-14(11-12)13-6-2-1-3-7-13/h10-13,16H,3-9,15H2,1-2H3;1-8,10-11H,9H2/t10?,11?,13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde?
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde has a molecular weight of 449.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-(methylamino)cyclohexyl]acetamide;2-(3-phenylphenyl)acetaldehyde is sourced from PubChem (CID 143016994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).