2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide

C29H42N4O — CID 87634387

IUPAC2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)CNc1c(C)c(C)c(N)c(C)c1C)C1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C29H42N4O/c1-6-33(27(34)17-31-29-21(4)19(2)28(30)20(3)22(29)5)25-12-14-32(15-13-25)18-24-16-26(24)23-10-8-7-9-11-23/h7-11,24-26,31H,6,12-18,30H2,1-5H3/t24-,26-/m0/s1
InChIKeyPJPUTWOEGLLRIT-AHWVRZQESA-N
MW462.68 g/mol
LogP5.03
Rot. Bonds8

About 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide

2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide (PubChem CID 87634387) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide
PubChem CID87634387
Molecular FormulaC29H42N4O
Molecular Weight462.68 g/mol
Exact Mass462.34
IUPAC Name2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide
SMILESCCN(C(=O)CNc1c(C)c(C)c(N)c(C)c1C)C1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C29H42N4O/c1-6-33(27(34)17-31-29-21(4)19(2)28(30)20(3)22(29)5)25-12-14-32(15-13-25)18-24-16-26(24)23-10-8-7-9-11-23/h7-11,24-26,31H,6,12-18,30H2,1-5H3/t24-,26-/m0/s1
InChIKeyPJPUTWOEGLLRIT-AHWVRZQESA-N
XLogP5.03
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2442182
Cyclohexanecarboxylic acid {1-[(2,3-dimethyl-phenylcarbamoyl)-methyl]-piperidin-4-yl}-amide
CID 3220746
N-(3-Methylphenyl)-2-[4-(2-methylphenyl)piperidin-1-yl]acetamide
CID 16094668
4-((4-(((4-Amino-2,3,5,6-tetramethylanilino)acetyl)(methyl)amino)-1-piperidinyl)methyl)benzamide
CID 22245705
Bet-IN-2
CID 137628634
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103
N-Cyclohexylmethyl-2-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-acetamide
CID 6603681
2-[[2-(benzhydrylamino)-2-oxoethyl]-methylamino]-N-(2,3-dimethylphenyl)acetamide
CID 9262014
N-anthracen-9-yl-2-[2-(dimethylamino)ethylamino]acetamide;hydrochloride
CID 90644026
2-[4-(3-aminopropylamino)butylamino]-N-anthracen-9-ylacetamide;hydrochloride
CID 90644028
2-[3-(3-aminopropylamino)propylamino]-N-anthracen-9-ylacetamide;hydrochloride
CID 90644032
2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N-anthracen-9-ylacetamide;hydrochloride
CID 90644036

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide (CID 87634387) is 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide is CCN(C(=O)CNc1c(C)c(C)c(N)c(C)c1C)C1CCN(C[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is PJPUTWOEGLLRIT-AHWVRZQESA-N. The full InChI is InChI=1S/C29H42N4O/c1-6-33(27(34)17-31-29-21(4)19(2)28(30)20(3)22(29)5)25-12-14-32(15-13-25)18-24-16-26(24)23-10-8-7-9-11-23/h7-11,24-26,31H,6,12-18,30H2,1-5H3/t24-,26-/m0/s1.
What are the key properties of 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide?
2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 462.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,3,5,6-tetramethylanilino)-N-ethyl-N-[1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 87634387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).