4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C21H35IN4O2 — CID 109477037

IUPAC4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-23-20(25-16-21(13-14-26)11-5-4-6-12-21)24-15-17-7-9-18(10-8-17)19(27)22-2;/h7-10,26H,3-6,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H
InChIKeyOAHODQCYHWKDOB-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.05
Rot. Bonds8

About 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 109477037) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID109477037
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC Name4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1(CCO)CCCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-3-23-20(25-16-21(13-14-26)11-5-4-6-12-21)24-15-17-7-9-18(10-8-17)19(27)22-2;/h7-10,26H,3-6,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H
InChIKeyOAHODQCYHWKDOB-UHFFFAOYSA-N
XLogP3.05
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109476508
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide
CID 109476509
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
3-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109477719
N-[4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 109477112
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
methyl 5-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109477962
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477511
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 109477806

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 109477037) is 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCC1(CCO)CCCCC1.I.
What is the InChIKey of 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is OAHODQCYHWKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-3-23-20(25-16-21(13-14-26)11-5-4-6-12-21)24-15-17-7-9-18(10-8-17)19(27)22-2;/h7-10,26H,3-6,11-16H2,1-2H3,(H,22,27)(H2,23,24,25);1H.
What are the key properties of 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 109477037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).