N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

C21H38IN5O — CID 111246982

IUPACN-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H37N5O.HI/c1-6-22-21(25-15-16-26(17(2)3)18(4)5)24-14-10-13-23-20(27)19-11-8-7-9-12-19;/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3,(H,23,27)(H2,22,24,25);1H
InChIKeyZVXKPCSBXRLOEG-UHFFFAOYSA-N
MW503.47 g/mol
LogP3.10
Rot. Bonds11

About N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111246982) has the molecular formula C21H38IN5O and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111246982
Molecular FormulaC21H38IN5O
Molecular Weight503.47 g/mol
Exact Mass503.21
IUPAC NameN-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C21H37N5O.HI/c1-6-22-21(25-15-16-26(17(2)3)18(4)5)24-14-10-13-23-20(27)19-11-8-7-9-12-19;/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3,(H,23,27)(H2,22,24,25);1H
InChIKeyZVXKPCSBXRLOEG-UHFFFAOYSA-N
XLogP3.10
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
N-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136925803
N-[3-[[(tert-butylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 110966055
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470
N-[3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]propyl]benzamide
CID 111005793
N-benzyl-2-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111248078
N-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111247194
2-(3-benzylsulfonylpropyl)-1-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine
CID 111247879
tert-butyl N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111248908
N-[3-[[butylamino(ethylamino)methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111150111
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide (CID 111246982) is N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1ccccc1)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is ZVXKPCSBXRLOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O.HI/c1-6-22-21(25-15-16-26(17(2)3)18(4)5)24-14-10-13-23-20(27)19-11-8-7-9-12-19;/h7-9,11-12,17-18H,6,10,13-16H2,1-5H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 503.47 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111246982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).