N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine

C34H38N2O4 — CID 145193208

IUPACN-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(C2=C(C)c3cc(OC4CCCCO4)ccc3OC2c2ccc(C)cc2)ccc1NC1CCCCO1
InChIInChI=1S/C34H38N2O4/c1-22-9-11-24(12-10-22)34-33(25-13-15-29(26(19-25)21-35)36-31-7-3-5-17-37-31)23(2)28-20-27(14-16-30(28)40-34)39-32-8-4-6-18-38-32/h9-16,19-21,31-32,34-36H,3-8,17-18H2,1-2H3/b35-21+
InChIKeyGDJIDOQNVUDONQ-XICOUIIWSA-N
MW538.69 g/mol
LogP7.90
Rot. Bonds7

About N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine

N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine (PubChem CID 145193208) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
PubChem CID145193208
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC NameN-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
SMILES[H]/N=C/c1cc(C2=C(C)c3cc(OC4CCCCO4)ccc3OC2c2ccc(C)cc2)ccc1NC1CCCCO1
InChIInChI=1S/C34H38N2O4/c1-22-9-11-24(12-10-22)34-33(25-13-15-29(26(19-25)21-35)36-31-7-3-5-17-37-31)23(2)28-20-27(14-16-30(28)40-34)39-32-8-4-6-18-38-32/h9-16,19-21,31-32,34-36H,3-8,17-18H2,1-2H3/b35-21+
InChIKeyGDJIDOQNVUDONQ-XICOUIIWSA-N
XLogP7.90
TPSA72.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
CID 129079943
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole
CID 89497644
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
CID 89497128
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
CID 125486916
2-(3,4-dimethylphenoxy)oxane
CID 10987441
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine
CID 121409917
N-[4-chloro-2-methanimidoyl-5-(4-methoxy-4-methylpent-1-ynyl)phenyl]oxan-2-amine
CID 155734773
ethane;N-[4-[(3E,5E,7E)-4-ethenyl-6-ethyl-7-methylnona-1,3,5,7-tetraen-5-yl]-2-methanimidoylphenyl]oxan-2-amine
CID 145199940
3-[4-[4-methyl-3-[1-methyl-5-(oxan-2-yloxy)cyclohexa-2,4-dien-1-yl]-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenyl]prop-2-yn-1-ol
CID 166987837
4-N-[5-(4-ethoxy-3-methoxyphenyl)-1-(oxan-2-yl)-1,2,4-triazol-3-yl]-2-methanimidoyl-1-N-(oxan-2-yl)benzene-1,4-diamine
CID 167157758

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine?
The IUPAC name of N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine (CID 145193208) is N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine.
What is the SMILES notation for N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine?
The canonical SMILES for N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine is [H]/N=C/c1cc(C2=C(C)c3cc(OC4CCCCO4)ccc3OC2c2ccc(C)cc2)ccc1NC1CCCCO1.
What is the InChIKey of N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine?
The InChIKey is GDJIDOQNVUDONQ-XICOUIIWSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-22-9-11-24(12-10-22)34-33(25-13-15-29(26(19-25)21-35)36-31-7-3-5-17-37-31)23(2)28-20-27(14-16-30(28)40-34)39-32-8-4-6-18-38-32/h9-16,19-21,31-32,34-36H,3-8,17-18H2,1-2H3/b35-21+.
What are the key properties of N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine?
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine has a molecular weight of 538.69 g/mol, XLogP of 7.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine is sourced from PubChem (CID 145193208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).