3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

C32H42N2O3 — CID 70024092

IUPAC3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
SMILESCN(Cc1ccc(NC(=O)C2=Cc3cc(OCC4CCCCC4)ccc3CCC2)cc1)C1CCOCC1
InChIInChI=1S/C32H42N2O3/c1-34(30-16-18-36-19-17-30)22-24-10-13-29(14-11-24)33-32(35)27-9-5-8-26-12-15-31(21-28(26)20-27)37-23-25-6-3-2-4-7-25/h10-15,20-21,25,30H,2-9,16-19,22-23H2,1H3,(H,33,35)
InChIKeyYOVSJQWGDDHXJV-UHFFFAOYSA-N
MW502.70 g/mol
LogP6.61
Rot. Bonds8

About 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide

3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (PubChem CID 70024092) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
PubChem CID70024092
Molecular FormulaC32H42N2O3
Molecular Weight502.70 g/mol
Exact Mass502.32
IUPAC Name3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
SMILESCN(Cc1ccc(NC(=O)C2=Cc3cc(OCC4CCCCC4)ccc3CCC2)cc1)C1CCOCC1
InChIInChI=1S/C32H42N2O3/c1-34(30-16-18-36-19-17-30)22-24-10-13-29(14-11-24)33-32(35)27-9-5-8-26-12-15-31(21-28(26)20-27)37-23-25-6-3-2-4-7-25/h10-15,20-21,25,30H,2-9,16-19,22-23H2,1H3,(H,33,35)
InChIKeyYOVSJQWGDDHXJV-UHFFFAOYSA-N
XLogP6.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The IUPAC name of 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide (CID 70024092) is 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide.
What is the SMILES notation for 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The canonical SMILES for 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is CN(Cc1ccc(NC(=O)C2=Cc3cc(OCC4CCCCC4)ccc3CCC2)cc1)C1CCOCC1.
What is the InChIKey of 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
The InChIKey is YOVSJQWGDDHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O3/c1-34(30-16-18-36-19-17-30)22-24-10-13-29(14-11-24)33-32(35)27-9-5-8-26-12-15-31(21-28(26)20-27)37-23-25-6-3-2-4-7-25/h10-15,20-21,25,30H,2-9,16-19,22-23H2,1H3,(H,33,35).
What are the key properties of 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide?
3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethoxy)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide is sourced from PubChem (CID 70024092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).