2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C20H39N5O2 — CID 110039589

IUPAC2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C20H39N5O2/c1-6-9-12-21-20(22-15-18(26)24(4)5)23-17-10-13-25(14-11-17)19(27)16(7-2)8-3/h16-17H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeyKKGRYSCWTOJYBM-UHFFFAOYSA-N
MW381.57 g/mol
LogP1.84
Rot. Bonds9

About 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110039589) has the molecular formula C20H39N5O2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110039589
Molecular FormulaC20H39N5O2
Molecular Weight381.57 g/mol
Exact Mass381.31
IUPAC Name2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)C(CC)CC)CC1
InChIInChI=1S/C20H39N5O2/c1-6-9-12-21-20(22-15-18(26)24(4)5)23-17-10-13-25(14-11-17)19(27)16(7-2)8-3/h16-17H,6-15H2,1-5H3,(H2,21,22,23)
InChIKeyKKGRYSCWTOJYBM-UHFFFAOYSA-N
XLogP1.84
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,N-dimethyl-2-[[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110039210
2-[[(cyclohexylmethylamino)-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110039619
2-[[butylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111019180
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039633
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110039625
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039624
2-[[butylamino-[[1-(2-propan-2-yloxyethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042386
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111776995
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040430
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
2-[[[(1-butylpiperidin-4-yl)amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110040497

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110039589) is 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(=O)C(CC)CC)CC1.
What is the InChIKey of 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is KKGRYSCWTOJYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2/c1-6-9-12-21-20(22-15-18(26)24(4)5)23-17-10-13-25(14-11-17)19(27)16(7-2)8-3/h16-17H,6-15H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 381.57 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).