2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H38IN5O — CID 110048015

IUPAC2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C19H37N5O.HI/c1-4-5-11-20-19(21-16-18(25)22(2)3)24-14-12-23(13-15-24)17-9-7-6-8-10-17;/h17H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyQIPWKBVLAUPHTH-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.39
Rot. Bonds6

About 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048015) has the molecular formula C19H38IN5O and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110048015
Molecular FormulaC19H38IN5O
Molecular Weight479.45 g/mol
Exact Mass479.21
IUPAC Name2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCN(C2CCCCC2)CC1.I
InChIInChI=1S/C19H37N5O.HI/c1-4-5-11-20-19(21-16-18(25)22(2)3)24-14-12-23(13-15-24)17-9-7-6-8-10-17;/h17H,4-16H2,1-3H3,(H,20,21);1H
InChIKeyQIPWKBVLAUPHTH-UHFFFAOYSA-N
XLogP2.39
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[butylamino-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111419850
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048029
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048030
2-[[butylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111205227
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
2-[[butylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043742
N,N-dimethyl-2-[[[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038556
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470

Frequently Asked Questions

What is the IUPAC name of 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048015) is 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)N1CCN(C2CCCCC2)CC1.I.
What is the InChIKey of 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QIPWKBVLAUPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O.HI/c1-4-5-11-20-19(21-16-18(25)22(2)3)24-14-12-23(13-15-24)17-9-7-6-8-10-17;/h17H,4-16H2,1-3H3,(H,20,21);1H.
What are the key properties of 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 479.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butylamino-(4-cyclohexylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).