N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide

C21H36IN5O2 — CID 111187330

IUPACN,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-4-22-21(23-11-12-25-13-15-28-16-14-25)24-17-18-7-9-19(10-8-18)20(27)26(5-2)6-3;/h7-10H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPSAQBHUQSLBUFQ-UHFFFAOYSA-N
MW517.46 g/mol
LogP2.17
Rot. Bonds9

About N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide

N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 111187330) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
PubChem CID111187330
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC NameN,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35N5O2.HI/c1-4-22-21(23-11-12-25-13-15-28-16-14-25)24-17-18-7-9-19(10-8-18)20(27)26(5-2)6-3;/h7-10H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyPSAQBHUQSLBUFQ-UHFFFAOYSA-N
XLogP2.17
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162388
N,N-diethyl-4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111658993
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187808
4-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111417120
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187870
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide
CID 110971449
N,N-diethyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110976958
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide (CID 111187330) is N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCN1CCOCC1.I.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
The InChIKey is PSAQBHUQSLBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-4-22-21(23-11-12-25-13-15-28-16-14-25)24-17-18-7-9-19(10-8-18)20(27)26(5-2)6-3;/h7-10H,4-6,11-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide?
N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111187330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).