methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C20H34IN5O4 — CID 111657355

IUPACmethyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C20H33N5O4.HI/c1-4-21-18(23-14-20(2,27)15-25-9-11-29-12-10-25)22-13-16-5-7-17(8-6-16)24-19(26)28-3;/h5-8,27H,4,9-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyWTCQJKYXJDGNLI-UHFFFAOYSA-N
MW535.43 g/mol
LogP1.62
Rot. Bonds8

About methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111657355) has the molecular formula C20H34IN5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111657355
Molecular FormulaC20H34IN5O4
Molecular Weight535.43 g/mol
Exact Mass535.17
IUPAC Namemethyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCC(C)(O)CN1CCOCC1.I
InChIInChI=1S/C20H33N5O4.HI/c1-4-21-18(23-14-20(2,27)15-25-9-11-29-12-10-25)22-13-16-5-7-17(8-6-16)24-19(26)28-3;/h5-8,27H,4,9-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H
InChIKeyWTCQJKYXJDGNLI-UHFFFAOYSA-N
XLogP1.62
TPSA107.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111658993
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111657804
2-[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111658287
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111657280
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111658313
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111658049
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658686
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658093
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658913
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658983

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111657355) is methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCC(C)(O)CN1CCOCC1.I.
What is the InChIKey of methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is WTCQJKYXJDGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O4.HI/c1-4-21-18(23-14-20(2,27)15-25-9-11-29-12-10-25)22-13-16-5-7-17(8-6-16)24-19(26)28-3;/h5-8,27H,4,9-15H2,1-3H3,(H,24,26)(H2,21,22,23);1H.
What are the key properties of methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-[(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111657355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).