N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

C22H39IN4O — CID 111203343

IUPACN,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C22H38N4O.HI/c1-7-23-22(25-18(6)11-10-17(4)5)24-16-19-12-14-20(15-13-19)21(27)26(8-2)9-3;/h12-15,17-18H,7-11,16H2,1-6H3,(H2,23,24,25);1H
InChIKeyQBTYCJQBELSZED-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.67
Rot. Bonds10

About N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111203343) has the molecular formula C22H39IN4O and a molecular weight of 502.49 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111203343
Molecular FormulaC22H39IN4O
Molecular Weight502.49 g/mol
Exact Mass502.22
IUPAC NameN,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC(C)CCC(C)C.I
InChIInChI=1S/C22H38N4O.HI/c1-7-23-22(25-18(6)11-10-17(4)5)24-16-19-12-14-20(15-13-19)21(27)26(8-2)9-3;/h12-15,17-18H,7-11,16H2,1-6H3,(H2,23,24,25);1H
InChIKeyQBTYCJQBELSZED-UHFFFAOYSA-N
XLogP4.67
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203574
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(5-methylhexan-2-yl)guanidine
CID 111203764
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203740
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
N-ethyl-4-[[[ethylamino-(propan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111124820
3-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111203248
N,N-diethyl-4-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111626121
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111203343) is N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NC(C)CCC(C)C.I.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is QBTYCJQBELSZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O.HI/c1-7-23-22(25-18(6)11-10-17(4)5)24-16-19-12-14-20(15-13-19)21(27)26(8-2)9-3;/h12-15,17-18H,7-11,16H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-(5-methylhexan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111203343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).