N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C16H35IN6O — CID 111831693

IUPACN-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C16H34N6O.HI/c1-7-17-15(19-11-14(23)20-16(2,3)4)18-10-13-12-21(5)8-9-22(13)6;/h13H,7-12H2,1-6H3,(H,20,23)(H2,17,18,19);1H
InChIKeyOSLRPEBPNCOJCM-UHFFFAOYSA-N
MW454.40 g/mol
LogP0.32
Rot. Bonds5

About N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111831693) has the molecular formula C16H35IN6O and a molecular weight of 454.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111831693
Molecular FormulaC16H35IN6O
Molecular Weight454.40 g/mol
Exact Mass454.19
IUPAC NameN-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I
InChIInChI=1S/C16H34N6O.HI/c1-7-17-15(19-11-14(23)20-16(2,3)4)18-10-13-12-21(5)8-9-22(13)6;/h13H,7-12H2,1-6H3,(H,20,23)(H2,17,18,19);1H
InChIKeyOSLRPEBPNCOJCM-UHFFFAOYSA-N
XLogP0.32
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[[ethylamino-[(1-methylpyrrolidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384205
N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111831743
N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111384004
N-tert-butyl-2-[[ethylamino-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
CID 111559288
N-tert-butyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384709
N-tert-butyl-2-[[[3-(3,5-dimethylpiperidin-1-yl)propylamino]-(ethylamino)methylidene]amino]acetamide
CID 111385728
N-tert-butyl-2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111383755
N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111187528
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697
N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
N-tert-butyl-2-[[ethylamino-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111320367
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111831693) is N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC1CN(C)CCN1C.I.
What is the InChIKey of N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is OSLRPEBPNCOJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6O.HI/c1-7-17-15(19-11-14(23)20-16(2,3)4)18-10-13-12-21(5)8-9-22(13)6;/h13H,7-12H2,1-6H3,(H,20,23)(H2,17,18,19);1H.
What are the key properties of N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111831693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).