4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide

C17H29IN4O — CID 110917448

IUPAC4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN=C(NCC)NCC)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-4-7-12-20-16(22)15-10-8-14(9-11-15)13-21-17(18-5-2)19-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H2,18,19,21);1H
InChIKeyLKHFIFZQBXTCKT-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.91
Rot. Bonds8

About 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide

4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide (PubChem CID 110917448) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
PubChem CID110917448
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN=C(NCC)NCC)cc1.I
InChIInChI=1S/C17H28N4O.HI/c1-4-7-12-20-16(22)15-10-8-14(9-11-15)13-21-17(18-5-2)19-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H2,18,19,21);1H
InChIKeyLKHFIFZQBXTCKT-UHFFFAOYSA-N
XLogP2.91
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
N-butyl-4-[[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111962328
N-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110968809
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
N-butyl-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111652123
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide?
The IUPAC name of 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide (CID 110917448) is 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide?
The canonical SMILES for 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide is CCCCNC(=O)c1ccc(CN=C(NCC)NCC)cc1.I.
What is the InChIKey of 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide?
The InChIKey is LKHFIFZQBXTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-4-7-12-20-16(22)15-10-8-14(9-11-15)13-21-17(18-5-2)19-6-3;/h8-11H,4-7,12-13H2,1-3H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide?
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide is sourced from PubChem (CID 110917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).