N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H28IN5O3 — CID 111182989

IUPACN-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)NCC(N)=O)cc1.I
InChIInChI=1S/C21H27N5O3.HI/c1-3-23-21(26-13-16-6-10-18(29-2)11-7-16)25-12-15-4-8-17(9-5-15)20(28)24-14-19(22)27;/h4-11H,3,12-14H2,1-2H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H
InChIKeyJTZNAEAEMXJDCI-UHFFFAOYSA-N
MW525.39 g/mol
LogP1.78
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111182989) has the molecular formula C21H28IN5O3 and a molecular weight of 525.39 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111182989
Molecular FormulaC21H28IN5O3
Molecular Weight525.39 g/mol
Exact Mass525.12
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)NCC(N)=O)cc1.I
InChIInChI=1S/C21H27N5O3.HI/c1-3-23-21(26-13-16-6-10-18(29-2)11-7-16)25-12-15-4-8-17(9-5-15)20(28)24-14-19(22)27;/h4-11H,3,12-14H2,1-2H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H
InChIKeyJTZNAEAEMXJDCI-UHFFFAOYSA-N
XLogP1.78
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.39
LogP ≤ 51.78
H-Bond Donors ≤ 54
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

N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182990
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111939708
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111184068
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111898456
N-(2-amino-2-oxoethyl)-4-[[[[2-(4-chlorophenoxy)propylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111680813
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111135458
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111264797

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111182989) is N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(OC)cc1)NCc1ccc(C(=O)NCC(N)=O)cc1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is JTZNAEAEMXJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.HI/c1-3-23-21(26-13-16-6-10-18(29-2)11-7-16)25-12-15-4-8-17(9-5-15)20(28)24-14-19(22)27;/h4-11H,3,12-14H2,1-2H3,(H2,22,27)(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 525.39 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111182989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).