N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide

C17H36IN5O2 — CID 111384004

IUPACN-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCN1CCOC.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-18-16(20-13-15(23)21-17(2,3)4)19-12-14-8-7-9-22(14)10-11-24-5;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyOQNIYKZAJQDVGO-UHFFFAOYSA-N
MW469.41 g/mol
LogP1.18
Rot. Bonds8

About N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111384004) has the molecular formula C17H36IN5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111384004
Molecular FormulaC17H36IN5O2
Molecular Weight469.41 g/mol
Exact Mass469.19
IUPAC NameN-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCN1CCOC.I
InChIInChI=1S/C17H35N5O2.HI/c1-6-18-16(20-13-15(23)21-17(2,3)4)19-12-14-8-7-9-22(14)10-11-24-5;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyOQNIYKZAJQDVGO-UHFFFAOYSA-N
XLogP1.18
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
N-tert-butyl-2-[[[(1,4-dimethylpiperazin-2-yl)methylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111831693
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930917
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
N-tert-butyl-2-[[ethylamino-[(1-methylpyrrolidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384205
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415934
N-tert-butyl-2-[[ethylamino-[(1-propan-2-ylpiperidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384709
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935458

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide (CID 111384004) is N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCCN1CCOC.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is OQNIYKZAJQDVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2.HI/c1-6-18-16(20-13-15(23)21-17(2,3)4)19-12-14-8-7-9-22(14)10-11-24-5;/h14H,6-13H2,1-5H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 469.41 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).