2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C21H35IN6O3 — CID 111984772

IUPAC2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C21H34N6O3.HI/c1-4-23-21(24-13-17-6-5-7-18(12-17)30-15-19(22)28)27-10-8-26(9-11-27)14-20(29)25-16(2)3;/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29);1H
InChIKeyRMOPCQKZYDUFBN-UHFFFAOYSA-N
MW546.45 g/mol
LogP0.78
Rot. Bonds9

About 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 111984772) has the molecular formula C21H35IN6O3 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
PubChem CID111984772
Molecular FormulaC21H35IN6O3
Molecular Weight546.45 g/mol
Exact Mass546.18
IUPAC Name2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C21H34N6O3.HI/c1-4-23-21(24-13-17-6-5-7-18(12-17)30-15-19(22)28)27-10-8-26(9-11-27)14-20(29)25-16(2)3;/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29);1H
InChIKeyRMOPCQKZYDUFBN-UHFFFAOYSA-N
XLogP0.78
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111983865
2-[3-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760438
2-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
2-[3-[[[[[2-(azepan-1-yl)-3-methylbutyl]amino]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999772
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
2-[3-[[[[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111997329
2-[3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111545074
2-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999336
N-ethyl-2-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110962112
2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 109448023

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 111984772) is 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCN(CC(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is RMOPCQKZYDUFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3.HI/c1-4-23-21(24-13-17-6-5-7-18(12-17)30-15-19(22)28)27-10-8-26(9-11-27)14-20(29)25-16(2)3;/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29);1H.
What are the key properties of 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 546.45 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 111984772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).