N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C20H36IN5O — CID 111248078

IUPACN-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H35N5O.HI/c1-6-21-20(22-12-13-25(16(2)3)17(4)5)24-15-19(26)23-14-18-10-8-7-9-11-18;/h7-11,16-17H,6,12-15H2,1-5H3,(H,23,26)(H2,21,22,24);1H
InChIKeyLSPWGQYMMPTWMV-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.59
Rot. Bonds10

About N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111248078) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111248078
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC NameN-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H35N5O.HI/c1-6-21-20(22-12-13-25(16(2)3)17(4)5)24-15-19(26)23-14-18-10-8-7-9-11-18;/h7-11,16-17H,6,12-15H2,1-5H3,(H,23,26)(H2,21,22,24);1H
InChIKeyLSPWGQYMMPTWMV-UHFFFAOYSA-N
XLogP2.59
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.59
H-Bond Donors ≤ 53
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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111247920
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111246982
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111247566
2-[[N'-[2-(benzylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364637
N-benzyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403125
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111136344
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111136345
2-[bis(ethylamino)methylideneamino]-N-(2-phenylethyl)acetamide
CID 110930238
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111248078) is N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccccc1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is LSPWGQYMMPTWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-6-21-20(22-12-13-25(16(2)3)17(4)5)24-15-19(26)23-14-18-10-8-7-9-11-18;/h7-11,16-17H,6,12-15H2,1-5H3,(H,23,26)(H2,21,22,24);1H.
What are the key properties of N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?
N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111248078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).