N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

C20H35IN4O — CID 111195763

IUPACN-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(C(=O)NCC)cc1)NCC.I
InChIInChI=1S/C20H34N4O.HI/c1-5-8-9-10-16(4)24-20(22-7-3)23-15-17-11-13-18(14-12-17)19(25)21-6-2;/h11-14,16H,5-10,15H2,1-4H3,(H,21,25)(H2,22,23,24);1H
InChIKeyTZJJGAHZVSDTAE-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.08
Rot. Bonds10

About N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111195763) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111195763
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC NameN-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(C(=O)NCC)cc1)NCC.I
InChIInChI=1S/C20H34N4O.HI/c1-5-8-9-10-16(4)24-20(22-7-3)23-15-17-11-13-18(14-12-17)19(25)21-6-2;/h11-14,16H,5-10,15H2,1-4H3,(H,21,25)(H2,22,23,24);1H
InChIKeyTZJJGAHZVSDTAE-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
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-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111203343
N-ethyl-4-(heptan-2-ylamino)benzamide
CID 43728460
4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111248470

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111195763) is N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCCCCC(C)N/C(=N/Cc1ccc(C(=O)NCC)cc1)NCC.I.
What is the InChIKey of N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is TZJJGAHZVSDTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-5-8-9-10-16(4)24-20(22-7-3)23-15-17-11-13-18(14-12-17)19(25)21-6-2;/h11-14,16H,5-10,15H2,1-4H3,(H,21,25)(H2,22,23,24);1H.
What are the key properties of N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).