N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

C18H31IN4O3S — CID 110046068

IUPACN,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOC1CCOC1)NCCc1cccs1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)13-21-18(20-9-6-16-5-3-12-26-16)19-8-4-10-25-15-7-11-24-14-15;/h3,5,12,15H,4,6-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyQGYFARFFMUMQMF-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.73
Rot. Bonds10

About N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110046068) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110046068
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC NameN,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOC1CCOC1)NCCc1cccs1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)13-21-18(20-9-6-16-5-3-12-26-16)19-8-4-10-25-15-7-11-24-14-15;/h3,5,12,15H,4,6-11,13-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyQGYFARFFMUMQMF-UHFFFAOYSA-N
XLogP1.73
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[[2-(4-methoxyphenyl)ethylamino]-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046033
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861023
2-[[(2-methoxyethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046051
N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111647431
2-[bis(2-thiophen-2-ylethylamino)methylideneamino]-N,N-dimethylacetamide
CID 111861665
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
2-[[butylamino-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111350043
2-[[(cyclohexylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111860532
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110046059
2-[[(2-methoxyethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491566
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide (CID 110046068) is N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCOC1CCOC1)NCCc1cccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is QGYFARFFMUMQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)13-21-18(20-9-6-16-5-3-12-26-16)19-8-4-10-25-15-7-11-24-14-15;/h3,5,12,15H,4,6-11,13-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110046068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).