N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C20H34IN5OS — CID 110045846

IUPACN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCC1CCCS1.I
InChIInChI=1S/C20H33N5OS.HI/c1-24(2)19(26)16-23-20(22-15-18-11-7-14-27-18)21-12-8-13-25(3)17-9-5-4-6-10-17;/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKOWIEUXHDPJCTL-UHFFFAOYSA-N
MW519.50 g/mol
LogP2.65
Rot. Bonds9

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110045846) has the molecular formula C20H34IN5OS and a molecular weight of 519.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110045846
Molecular FormulaC20H34IN5OS
Molecular Weight519.50 g/mol
Exact Mass519.15
IUPAC NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCC1CCCS1.I
InChIInChI=1S/C20H33N5OS.HI/c1-24(2)19(26)16-23-20(22-15-18-11-7-14-27-18)21-12-8-13-25(3)17-9-5-4-6-10-17;/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyKOWIEUXHDPJCTL-UHFFFAOYSA-N
XLogP2.65
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[[(1-ethylpyrrolidin-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111262691
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110045830
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048709
2-[[[(1-benzylpiperidin-4-yl)amino]-(thiolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110045827
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363972
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111593085
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110045846) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCC1CCCS1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is KOWIEUXHDPJCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS.HI/c1-24(2)19(26)16-23-20(22-15-18-11-7-14-27-18)21-12-8-13-25(3)17-9-5-4-6-10-17;/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 519.50 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(thiolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110045846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).