2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H40IN5O2 — CID 111247906

IUPAC2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H39N5O2.HI/c1-8-25-13-9-10-19-18(21-14-17(24)22(6)7)20-11-12-23(15(2)3)16(4)5;/h15-16H,8-14H2,1-7H3,(H2,19,20,21);1H
InChIKeyBVAHWGDXPYGKJH-UHFFFAOYSA-N
MW485.46 g/mol
LogP1.77
Rot. Bonds12

About 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111247906) has the molecular formula C18H40IN5O2 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111247906
Molecular FormulaC18H40IN5O2
Molecular Weight485.46 g/mol
Exact Mass485.22
IUPAC Name2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C18H39N5O2.HI/c1-8-25-13-9-10-19-18(21-14-17(24)22(6)7)20-11-12-23(15(2)3)16(4)5;/h15-16H,8-14H2,1-7H3,(H2,19,20,21);1H
InChIKeyBVAHWGDXPYGKJH-UHFFFAOYSA-N
XLogP1.77
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 51.77
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-[[butylamino-[2-[di(propan-2-yl)amino]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111247023
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
2-[[(3-ethoxypropylamino)-[(2-methoxy-2-methylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111607598
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036534
2-[[(3-ethoxypropylamino)-[(4-propan-2-yl-1,3-thiazol-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110047862
2-[[(3-ethoxypropylamino)-(2-phenylsulfanylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111496187
2-[[(butan-2-ylamino)-[3-(2-methylpropoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545296
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111247906) is 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is BVAHWGDXPYGKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O2.HI/c1-8-25-13-9-10-19-18(21-14-17(24)22(6)7)20-11-12-23(15(2)3)16(4)5;/h15-16H,8-14H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 485.46 g/mol, XLogP of 1.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111247906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).