N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H35IN4O — CID 110977770

IUPACN-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCC(C)C)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-5-7-13-22-19(25)18-10-8-17(9-11-18)15-24-20(21-6-2)23-14-12-16(3)4;/h8-11,16H,5-7,12-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFREJPAAPKOTOQX-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.94
Rot. Bonds10

About N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 110977770) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID110977770
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC NameN-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCC(C)C)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-5-7-13-22-19(25)18-10-8-17(9-11-18)15-24-20(21-6-2)23-14-12-16(3)4;/h8-11,16H,5-7,12-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFREJPAAPKOTOQX-UHFFFAOYSA-N
XLogP3.94
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.94
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

4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(7-methyloctylamino)methylidene]amino]methyl]benzamide
CID 111204634
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
4-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]benzamide
CID 111579679
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
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
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978244
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 110977770) is N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCCC(C)C)cc1.I.
What is the InChIKey of N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is FREJPAAPKOTOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-7-13-22-19(25)18-10-8-17(9-11-18)15-24-20(21-6-2)23-14-12-16(3)4;/h8-11,16H,5-7,12-15H2,1-4H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 110977770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).