N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide

C29H42N4O2 — CID 30738634

IUPACN-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(C(C)C)cc3)C(C)C)CC2)c1C
InChIInChI=1S/C29H42N4O2/c1-20(2)24-10-12-25(13-11-24)29(21(3)4)31-28(35)19-33-16-14-32(15-17-33)18-27(34)30-26-9-7-8-22(5)23(26)6/h7-13,20-21,29H,14-19H2,1-6H3,(H,30,34)(H,31,35)/t29-/m1/s1
InChIKeyQJGTUTWTOKHQEN-GDLZYMKVSA-N
MW478.68 g/mol
LogP4.50
Rot. Bonds9

About N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide

N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 30738634) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID30738634
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(C(C)C)cc3)C(C)C)CC2)c1C
InChIInChI=1S/C29H42N4O2/c1-20(2)24-10-12-25(13-11-24)29(21(3)4)31-28(35)19-33-16-14-32(15-17-33)18-27(34)30-26-9-7-8-22(5)23(26)6/h7-13,20-21,29H,14-19H2,1-6H3,(H,30,34)(H,31,35)/t29-/m1/s1
InChIKeyQJGTUTWTOKHQEN-GDLZYMKVSA-N
XLogP4.50
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 29230660
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8694764
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8694603
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(2-methylphenyl)-2-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]acetamide
CID 35204540
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435355
N-(2,3-dimethylphenyl)-2-[4-(2-ethylbutanoyl)piperazin-1-yl]acetamide
CID 34983496
4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37191936
N-(2,3-dimethylphenyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]acetamide
CID 111489813

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide (CID 30738634) is N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(C(C)C)cc3)C(C)C)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is QJGTUTWTOKHQEN-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-20(2)24-10-12-25(13-11-24)29(21(3)4)31-28(35)19-33-16-14-32(15-17-33)18-27(34)30-26-9-7-8-22(5)23(26)6/h7-13,20-21,29H,14-19H2,1-6H3,(H,30,34)(H,31,35)/t29-/m1/s1.
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 478.68 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[2-[[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30738634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).