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

C18H31IN4O3S — CID 111647431

IUPACN,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOCC1CCOC1)NCc1cccs1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)12-21-18(20-11-16-5-3-10-26-16)19-7-4-8-24-13-15-6-9-25-14-15;/h3,5,10,15H,4,6-9,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKVUVAIZUZOOGOX-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.93
Rot. Bonds10

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

N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111647431) 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-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111647431
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC NameN,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCOCC1CCOC1)NCc1cccs1.I
InChIInChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)12-21-18(20-11-16-5-3-10-26-16)19-7-4-8-24-13-15-6-9-25-14-15;/h3,5,10,15H,4,6-9,11-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyKVUVAIZUZOOGOX-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
N,N-dimethyl-2-[[[3-(oxolan-3-yloxy)propylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110046068
2-[[(3-cyclopentylpropylamino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364231
2-[[(3-butoxypropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111861023
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647288
N,N-dimethyl-2-[[[1-(oxolan-3-yloxy)propan-2-ylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110044736
2-[[(3-ethoxypropylamino)-[(2-methyl-3-thiophen-2-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111517320
2-[[[3-(N-ethylanilino)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364094
N-[3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111647918
2-[[(4-ethoxybutylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111863155
N,N-dimethyl-2-[[[3-(oxan-4-ylmethoxy)propylamino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111643542
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 111647431) is N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCOCC1CCOC1)NCc1cccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is KVUVAIZUZOOGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-22(2)17(23)12-21-18(20-11-16-5-3-10-26-16)19-7-4-8-24-13-15-6-9-25-14-15;/h3,5,10,15H,4,6-9,11-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(oxolan-3-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.93, 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-ylmethoxy)propylamino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111647431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).