N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

C28H41N5O3 — CID 55364697

IUPACN-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H41N5O3/c1-18-5-4-6-19(2)25(18)29-24(34)17-32-7-9-33(10-8-32)20(3)26(35)30-27(36)31-28-14-21-11-22(15-28)13-23(12-21)16-28/h4-6,20-23H,7-17H2,1-3H3,(H,29,34)(H2,30,31,35,36)
InChIKeyBHKIDQNDJYPKCO-UHFFFAOYSA-N
MW495.67 g/mol
LogP3.04
Rot. Bonds6

About N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 55364697) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID55364697
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC NameN-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C28H41N5O3/c1-18-5-4-6-19(2)25(18)29-24(34)17-32-7-9-33(10-8-32)20(3)26(35)30-27(36)31-28-14-21-11-22(15-28)13-23(12-21)16-28/h4-6,20-23H,7-17H2,1-3H3,(H,29,34)(H2,30,31,35,36)
InChIKeyBHKIDQNDJYPKCO-UHFFFAOYSA-N
XLogP3.04
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51627460
ethyl (2S)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95099547
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78807578
(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 29114565
(2S)-2-[4-[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51928773
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30735580
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9345941
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
N-(1-adamantylcarbamoyl)-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]propanamide
CID 55852279
2-[4-[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917657

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 55364697) is N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is BHKIDQNDJYPKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-18-5-4-6-19(2)25(18)29-24(34)17-32-7-9-33(10-8-32)20(3)26(35)30-27(36)31-28-14-21-11-22(15-28)13-23(12-21)16-28/h4-6,20-23H,7-17H2,1-3H3,(H,29,34)(H2,30,31,35,36).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 495.67 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 55364697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).