2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol

C28H44N4O6 — CID 10578190

IUPAC2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
SMILESCc1cc(N)c(O)c(CN2CCOCCOCCN(Cc3cc(C)cc(N)c3O)CCOCCOCC2)c1
InChIInChI=1S/C28H44N4O6/c1-21-15-23(27(33)25(29)17-21)19-31-3-7-35-11-13-37-9-5-32(6-10-38-14-12-36-8-4-31)20-24-16-22(2)18-26(30)28(24)34/h15-18,33-34H,3-14,19-20,29-30H2,1-2H3
InChIKeyVDZANTKHDHVSIQ-UHFFFAOYSA-N
MW532.68 g/mol
LogP2.26
Rot. Bonds4

About 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol

2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol (PubChem CID 10578190) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
PubChem CID10578190
Molecular FormulaC28H44N4O6
Molecular Weight532.68 g/mol
Exact Mass532.33
IUPAC Name2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
SMILESCc1cc(N)c(O)c(CN2CCOCCOCCN(Cc3cc(C)cc(N)c3O)CCOCCOCC2)c1
InChIInChI=1S/C28H44N4O6/c1-21-15-23(27(33)25(29)17-21)19-31-3-7-35-11-13-37-9-5-32(6-10-38-14-12-36-8-4-31)20-24-16-22(2)18-26(30)28(24)34/h15-18,33-34H,3-14,19-20,29-30H2,1-2H3
InChIKeyVDZANTKHDHVSIQ-UHFFFAOYSA-N
XLogP2.26
TPSA135.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
CID 11779275
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
5-amino-2-(morpholin-4-ylmethyl)phenol
CID 19799808
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
3-methyl-4-(morpholin-4-ylmethyl)benzene-1,2-diamine
CID 23441207
3-[[4,7-bis[(3-carbamoyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzamide
CID 170744187
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol?
The IUPAC name of 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol (CID 10578190) is 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol is Cc1cc(N)c(O)c(CN2CCOCCOCCN(Cc3cc(C)cc(N)c3O)CCOCCOCC2)c1.
What is the InChIKey of 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol?
The InChIKey is VDZANTKHDHVSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6/c1-21-15-23(27(33)25(29)17-21)19-31-3-7-35-11-13-37-9-5-32(6-10-38-14-12-36-8-4-31)20-24-16-22(2)18-26(30)28(24)34/h15-18,33-34H,3-14,19-20,29-30H2,1-2H3.
What are the key properties of 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol?
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol has a molecular weight of 532.68 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol is sourced from PubChem (CID 10578190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).