4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C21H33ClN4O2 — CID 109476549

IUPAC4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN4O2/c1-2-23-20(26-16-21(12-15-27)10-4-3-5-11-21)25-14-13-24-19(28)17-6-8-18(22)9-7-17/h6-9,27H,2-5,10-16H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyOEYDLJCRJMOFDJ-UHFFFAOYSA-N
MW408.97 g/mol
LogP2.96
Rot. Bonds9

About 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide

4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 109476549) has the molecular formula C21H33ClN4O2 and a molecular weight of 408.97 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID109476549
Molecular FormulaC21H33ClN4O2
Molecular Weight408.97 g/mol
Exact Mass408.23
IUPAC Name4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H33ClN4O2/c1-2-23-20(26-16-21(12-15-27)10-4-3-5-11-21)25-14-13-24-19(28)17-6-8-18(22)9-7-17/h6-9,27H,2-5,10-16H2,1H3,(H,24,28)(H2,23,25,26)
InChIKeyOEYDLJCRJMOFDJ-UHFFFAOYSA-N
XLogP2.96
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477540
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
N-[4-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 109477949
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide
CID 109476509
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
CID 138994545
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109476508

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 109476549) is 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CC1(CCO)CCCCC1)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is OEYDLJCRJMOFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O2/c1-2-23-20(26-16-21(12-15-27)10-4-3-5-11-21)25-14-13-24-19(28)17-6-8-18(22)9-7-17/h6-9,27H,2-5,10-16H2,1H3,(H,24,28)(H2,23,25,26).
What are the key properties of 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 408.97 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 109476549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).