2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C21H31IN4O3 — CID 111408536

IUPAC2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-3-17-8-5-9-18(14-17)25-20(26)15-24-21(22-4-2)23-11-7-12-27-16-19-10-6-13-28-19;/h1,5,8-9,14,19H,4,6-7,10-13,15-16H2,2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyBNEDZFTWBXOIRD-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.37
Rot. Bonds10

About 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111408536) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111408536
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Name2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCOCC2CCCO2)c1.I
InChIInChI=1S/C21H30N4O3.HI/c1-3-17-8-5-9-18(14-17)25-20(26)15-24-21(22-4-2)23-11-7-12-27-16-19-10-6-13-28-19;/h1,5,8-9,14,19H,4,6-7,10-13,15-16H2,2H3,(H,25,26)(H2,22,23,24);1H
InChIKeyBNEDZFTWBXOIRD-UHFFFAOYSA-N
XLogP2.37
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111642092
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111407718
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111622890
2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111146910
N-(3-ethylphenyl)-2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111408640
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-ethylacetamide
CID 111872541

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111408536) is 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCCCOCC2CCCO2)c1.I.
What is the InChIKey of 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is BNEDZFTWBXOIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-3-17-8-5-9-18(14-17)25-20(26)15-24-21(22-4-2)23-11-7-12-27-16-19-10-6-13-28-19;/h1,5,8-9,14,19H,4,6-7,10-13,15-16H2,2H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111408536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).