amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol

C21H25ClN4O — CID 137121353

IUPACamino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol
SMILESNC(O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C21H25ClN4O/c22-15-7-4-6-14(12-15)13-24-20-21(10-2-1-3-11-21)26-17-9-5-8-16(19(23)27)18(17)25-20/h4-9,12,19,26-27H,1-3,10-11,13,23H2,(H,24,25)
InChIKeyHHDLZOZNWYUYDW-UHFFFAOYSA-N
MW384.91 g/mol
LogP4.43
Rot. Bonds3

About amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol

amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol (PubChem CID 137121353) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol.

Molecular Properties

Compound Nameamino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol
PubChem CID137121353
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Nameamino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol
SMILESNC(O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2
InChIInChI=1S/C21H25ClN4O/c22-15-7-4-6-14(12-15)13-24-20-21(10-2-1-3-11-21)26-17-9-5-8-16(19(23)27)18(17)25-20/h4-9,12,19,26-27H,1-3,10-11,13,23H2,(H,24,25)
InChIKeyHHDLZOZNWYUYDW-UHFFFAOYSA-N
XLogP4.43
TPSA82.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-carboxamide
CID 137105165
1-[7-acetyl-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-6-yl]ethanone
CID 147248980
7-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105166
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]acetamide
CID 137105388
N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-azepane]-2-imine;ethane
CID 145079494
CID 137099323
CID 137099323
N-[(3-chlorophenyl)methyl]-7-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105405
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
6,7-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137032040
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
N-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137104943

Frequently Asked Questions

What is the IUPAC name of amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol?
The IUPAC name of amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol (CID 137121353) is amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol.
What is the SMILES notation for amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol?
The canonical SMILES for amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol is NC(O)c1cccc2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCCCC1)N2.
What is the InChIKey of amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol?
The InChIKey is HHDLZOZNWYUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c22-15-7-4-6-14(12-15)13-24-20-21(10-2-1-3-11-21)26-17-9-5-8-16(19(23)27)18(17)25-20/h4-9,12,19,26-27H,1-3,10-11,13,23H2,(H,24,25).
What are the key properties of amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol?
amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol has a molecular weight of 384.91 g/mol, XLogP of 4.43, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-yl]methanol is sourced from PubChem (CID 137121353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).