N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

C23H44N6O2 — CID 111418949

IUPACN-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C23H44N6O2/c1-7-24-22(26-9-8-25-21(31)23(4,5)6)28-12-10-27(11-13-28)17-20(30)29-15-18(2)14-19(3)16-29/h18-19H,7-17H2,1-6H3,(H,24,26)(H,25,31)
InChIKeyYDXJYMAYDIFUCY-UHFFFAOYSA-N
MW436.65 g/mol
LogP1.24
Rot. Bonds6

About N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111418949) has the molecular formula C23H44N6O2 and a molecular weight of 436.65 g/mol. Its IUPAC name is N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111418949
Molecular FormulaC23H44N6O2
Molecular Weight436.65 g/mol
Exact Mass436.35
IUPAC NameN-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C23H44N6O2/c1-7-24-22(26-9-8-25-21(31)23(4,5)6)28-12-10-27(11-13-28)17-20(30)29-15-18(2)14-19(3)16-29/h18-19H,7-17H2,1-6H3,(H,24,26)(H,25,31)
InChIKeyYDXJYMAYDIFUCY-UHFFFAOYSA-N
XLogP1.24
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111367102
N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110956103
4-acetyl-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962582
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111520646
N-[2-[[ethylamino-[4-(2-phenoxyethyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111363362
N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955385
N-ethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide;hydroiodide
CID 111984818
2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038469
2-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119836690
N-[2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111133630
N-ethyl-3,5-dimethyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide
CID 111983767
ethyl 4-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]butanoate
CID 111154581

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 111418949) is N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1.
What is the InChIKey of N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is YDXJYMAYDIFUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6O2/c1-7-24-22(26-9-8-25-21(31)23(4,5)6)28-12-10-27(11-13-28)17-20(30)29-15-18(2)14-19(3)16-29/h18-19H,7-17H2,1-6H3,(H,24,26)(H,25,31).
What are the key properties of N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 436.65 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111418949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).