4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide

C18H27ClN4O2 — CID 111189216

IUPAC4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Cl)cc1)NC1CCC(O)CC1
InChIInChI=1S/C18H27ClN4O2/c1-2-20-18(23-15-7-9-16(24)10-8-15)22-12-11-21-17(25)13-3-5-14(19)6-4-13/h3-6,15-16,24H,2,7-12H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyCUTMRTAUAGDLLD-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.93
Rot. Bonds6

About 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide

4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide (PubChem CID 111189216) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
PubChem CID111189216
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccc(Cl)cc1)NC1CCC(O)CC1
InChIInChI=1S/C18H27ClN4O2/c1-2-20-18(23-15-7-9-16(24)10-8-15)22-12-11-21-17(25)13-3-5-14(19)6-4-13/h3-6,15-16,24H,2,7-12H2,1H3,(H,21,25)(H2,20,22,23)
InChIKeyCUTMRTAUAGDLLD-UHFFFAOYSA-N
XLogP1.93
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.93
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-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
CID 138994545
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110988293
N-[2-[[(tert-butylamino)-(ethylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 110965196
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111316838
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190184
2-[3-(4-chlorophenyl)propyl]-1-cyclopropyl-3-ethylguanidine
CID 110988772
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide (CID 111189216) is 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide is CCN/C(=N\CCNC(=O)c1ccc(Cl)cc1)NC1CCC(O)CC1.
What is the InChIKey of 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide?
The InChIKey is CUTMRTAUAGDLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c1-2-20-18(23-15-7-9-16(24)10-8-15)22-12-11-21-17(25)13-3-5-14(19)6-4-13/h3-6,15-16,24H,2,7-12H2,1H3,(H,21,25)(H2,20,22,23).
What are the key properties of 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide?
4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide has a molecular weight of 366.89 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 111189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).