N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

C17H26IN5O2 — CID 111961904

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1C.I
InChIInChI=1S/C17H25N5O2.HI/c1-3-19-17(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)16(24)20-10-15(18)23;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,18,23)(H,20,24)(H2,19,21,22);1H
InChIKeyIGEXSCADNLEASA-UHFFFAOYSA-N
MW459.33 g/mol
LogP0.98
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111961904) has the molecular formula C17H26IN5O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111961904
Molecular FormulaC17H26IN5O2
Molecular Weight459.33 g/mol
Exact Mass459.11
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1C.I
InChIInChI=1S/C17H25N5O2.HI/c1-3-19-17(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)16(24)20-10-15(18)23;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,18,23)(H,20,24)(H2,19,21,22);1H
InChIKeyIGEXSCADNLEASA-UHFFFAOYSA-N
XLogP0.98
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-ethyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111961032
N-(2-amino-2-oxoethyl)-4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 110987686
N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111962328
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111233190
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-tert-butylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111892130
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111962290
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111182989
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111961455
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111138693

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide (CID 111961904) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NC1CC1C.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is IGEXSCADNLEASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.HI/c1-3-19-17(22-14-8-11(14)2)21-9-12-4-6-13(7-5-12)16(24)20-10-15(18)23;/h4-7,11,14H,3,8-10H2,1-2H3,(H2,18,23)(H,20,24)(H2,19,21,22);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111961904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).