N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide

C20H31IN6O — CID 111382928

IUPACN-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C20H30N6O.HI/c1-5-21-19(24-14-18(27)26-20(2,3)4)23-13-12-22-17-11-10-15-8-6-7-9-16(15)25-17;/h6-11H,5,12-14H2,1-4H3,(H,22,25)(H,26,27)(H2,21,23,24);1H
InChIKeyIKYWGNYPMQNCPB-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.73
Rot. Bonds7

About N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111382928) has the molecular formula C20H31IN6O and a molecular weight of 498.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111382928
Molecular FormulaC20H31IN6O
Molecular Weight498.41 g/mol
Exact Mass498.16
IUPAC NameN-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C20H30N6O.HI/c1-5-21-19(24-14-18(27)26-20(2,3)4)23-13-12-22-17-11-10-15-8-6-7-9-16(15)25-17;/h6-11H,5,12-14H2,1-4H3,(H,22,25)(H,26,27)(H2,21,23,24);1H
InChIKeyIKYWGNYPMQNCPB-UHFFFAOYSA-N
XLogP2.73
TPSA90.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.73
H-Bond Donors ≤ 54
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

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111904492
1-ethyl-3-[2-(quinolin-2-ylamino)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257215
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111626337
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111313175
1-ethyl-2-(2-morpholin-4-ylethyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111187072
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111705388
2-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111383862
3-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 111384019
N-tert-butyl-2-[[ethylamino(propylamino)methylidene]amino]acetamide
CID 111226095
N-ethyl-2-(quinolin-2-ylamino)acetamide
CID 43398620

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide (CID 111382928) is N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCNc1ccc2ccccc2n1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is IKYWGNYPMQNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.HI/c1-5-21-19(24-14-18(27)26-20(2,3)4)23-13-12-22-17-11-10-15-8-6-7-9-16(15)25-17;/h6-11H,5,12-14H2,1-4H3,(H,22,25)(H,26,27)(H2,21,23,24);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).