N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

C17H36IN5O4S — CID 110044596

IUPACN,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)CCOC(C)C)CC1.I
InChIInChI=1S/C17H35N5O4S.HI/c1-6-7-18-17(19-14-16(23)20(4)5)21-8-10-22(11-9-21)27(24,25)13-12-26-15(2)3;/h15H,6-14H2,1-5H3,(H,18,19);1H
InChIKeyHSYGZMFPXXDJEB-UHFFFAOYSA-N
MW533.48 g/mol
LogP0.42
Rot. Bonds9

About N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110044596) has the molecular formula C17H36IN5O4S and a molecular weight of 533.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110044596
Molecular FormulaC17H36IN5O4S
Molecular Weight533.48 g/mol
Exact Mass533.15
IUPAC NameN,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)CCOC(C)C)CC1.I
InChIInChI=1S/C17H35N5O4S.HI/c1-6-7-18-17(19-14-16(23)20(4)5)21-8-10-22(11-9-21)27(24,25)13-12-26-15(2)3;/h15H,6-14H2,1-5H3,(H,18,19);1H
InChIKeyHSYGZMFPXXDJEB-UHFFFAOYSA-N
XLogP0.42
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044430
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
N,N-dimethyl-2-[[(2-propan-2-ylthiomorpholin-4-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044556
2-[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043005
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095
2-[[(2-methoxyethylamino)-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110044433
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
methyl 1-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252150
(2S)-2-amino-3,3-dimethyl-1-[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119818068
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110044596) is N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCN(S(=O)(=O)CCOC(C)C)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is HSYGZMFPXXDJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O4S.HI/c1-6-7-18-17(19-14-16(23)20(4)5)21-8-10-22(11-9-21)27(24,25)13-12-26-15(2)3;/h15H,6-14H2,1-5H3,(H,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 533.48 g/mol, XLogP of 0.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110044596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).