N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

C20H34IN5OS — CID 111323467

IUPACN,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-5-10-21-20(23-15-19(26)24(3)4)22-14-17(18-7-6-13-27-18)25-11-8-16(2)9-12-25;/h5-7,13,16-17H,1,8-12,14-15H2,2-4H3,(H2,21,22,23);1H
InChIKeySRQPUXIDVHTEEH-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.95
Rot. Bonds8

About N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111323467) has the molecular formula C20H34IN5OS and a molecular weight of 519.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111323467
Molecular FormulaC20H34IN5OS
Molecular Weight519.50 g/mol
Exact Mass519.15
IUPAC NameN,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NCC(c1cccs1)N1CCC(C)CC1.I
InChIInChI=1S/C20H33N5OS.HI/c1-5-10-21-20(23-15-19(26)24(3)4)22-14-17(18-7-6-13-27-18)25-11-8-16(2)9-12-25;/h5-7,13,16-17H,1,8-12,14-15H2,2-4H3,(H2,21,22,23);1H
InChIKeySRQPUXIDVHTEEH-UHFFFAOYSA-N
XLogP2.95
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111323468
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396
N,N-dimethyl-2-[[[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111860202
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
2-[[(cyclopentylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111841624
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
N,N-dimethyl-2-[[[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]acetamide
CID 110033391
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441
2-[[(cyclopentylamino)-[[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036338
2-[[(butan-2-ylamino)-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111545467
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006371
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide (CID 111323467) is N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NCC(c1cccs1)N1CCC(C)CC1.I.
What is the InChIKey of N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is SRQPUXIDVHTEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS.HI/c1-5-10-21-20(23-15-19(26)24(3)4)22-14-17(18-7-6-13-27-18)25-11-8-16(2)9-12-25;/h5-7,13,16-17H,1,8-12,14-15H2,2-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111323467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).