N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide

C33H45N3O3 — CID 154926643

IUPACN-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C33H45N3O3/c1-24-15-13-14-22-28(24)29(30(37)34-26-18-9-5-10-19-26)36(23-25-16-7-4-8-17-25)32(39)33(2,3)31(38)35-27-20-11-6-12-21-27/h4,7-8,13-17,22,26-27,29H,5-6,9-12,18-21,23H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyWESCZZGGPDECGR-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.99
Rot. Bonds9

About N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide

N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide (PubChem CID 154926643) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
PubChem CID154926643
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC NameN-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
SMILESCc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1
InChIInChI=1S/C33H45N3O3/c1-24-15-13-14-22-28(24)29(30(37)34-26-18-9-5-10-19-26)36(23-25-16-7-4-8-17-25)32(39)33(2,3)31(38)35-27-20-11-6-12-21-27/h4,7-8,13-17,22,26-27,29H,5-6,9-12,18-21,23H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyWESCZZGGPDECGR-UHFFFAOYSA-N
XLogP5.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
N-benzyl-N-[1-(3-bromophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-tert-butyl-2,2-dimethylpropanediamide
CID 154926601
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809846
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334
(2S)-2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 51393782
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528650
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216500

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide (CID 154926643) is N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide is Cc1ccccc1C(C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)C(C)(C)C(=O)NC1CCCCC1.
What is the InChIKey of N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide?
The InChIKey is WESCZZGGPDECGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-24-15-13-14-22-28(24)29(30(37)34-26-18-9-5-10-19-26)36(23-25-16-7-4-8-17-25)32(39)33(2,3)31(38)35-27-20-11-6-12-21-27/h4,7-8,13-17,22,26-27,29H,5-6,9-12,18-21,23H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide?
N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide has a molecular weight of 531.74 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 154926643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).